(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

C104H128F6N4O16 — CID 158380297

IUPAC(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.O=C(O)[C@@H]1[C@@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/2C26H31F2NO4.C26H32FNO5.C26H34FNO3/c2*27-20-3-4-29(23(20)25(31)32)24(30)19-8-18(17-1-2-17)22(9-21(19)28)33-13-26-10-14-5-15(11-26)7-16(6-14)12-26;27-20-9-22(33-13-26-10-14-5-15(11-26)7-16(6-14)12-26)18(17-1-2-17)8-19(20)24(30)28-4-3-21(29)23(28)25(31)32;27-23-9-24(31-15-26-10-16-5-17(11-26)7-18(6-16)12-26)22(19-1-2-19)8-21(23)14-28-4-3-20(13-28)25(29)30/h2*8-9,14-17,20,23H,1-7,10-13H2,(H,31,32);8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32);8-9,16-20H,1-7,10-15H2,(H,29,30)/t14?,15?,16?,20-,23+,26?;14?,15?,16?,20-,23-,26?;14?,15?,16?,21-,23+,26?;/m101./s1
InChIKeyGVRZIXOPPTXMSW-IPEJVUNTSA-N
MW1804.17 g/mol
LogP19.03
Rot. Bonds25

About (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 158380297) has the molecular formula C104H128F6N4O16 and a molecular weight of 1804.17 g/mol. Its IUPAC name is (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID158380297
Molecular FormulaC104H128F6N4O16
Molecular Weight1804.17 g/mol
Exact Mass1802.92
IUPAC Name(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.O=C(O)[C@@H]1[C@@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/2C26H31F2NO4.C26H32FNO5.C26H34FNO3/c2*27-20-3-4-29(23(20)25(31)32)24(30)19-8-18(17-1-2-17)22(9-21(19)28)33-13-26-10-14-5-15(11-26)7-16(6-14)12-26;27-20-9-22(33-13-26-10-14-5-15(11-26)7-16(6-14)12-26)18(17-1-2-17)8-19(20)24(30)28-4-3-21(29)23(28)25(31)32;27-23-9-24(31-15-26-10-16-5-17(11-26)7-18(6-16)12-26)22(19-1-2-19)8-21(23)14-28-4-3-20(13-28)25(29)30/h2*8-9,14-17,20,23H,1-7,10-13H2,(H,31,32);8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32);8-9,16-20H,1-7,10-15H2,(H,29,30)/t14?,15?,16?,20-,23+,26?;14?,15?,16?,20-,23-,26?;14?,15?,16?,21-,23+,26?;/m101./s1
InChIKeyGVRZIXOPPTXMSW-IPEJVUNTSA-N
XLogP19.03
TPSA270.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.17
LogP ≤ 519.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (CID 158380297) is (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.O=C(O)[C@@H]1[C@@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GVRZIXOPPTXMSW-IPEJVUNTSA-N. The full InChI is InChI=1S/2C26H31F2NO4.C26H32FNO5.C26H34FNO3/c2*27-20-3-4-29(23(20)25(31)32)24(30)19-8-18(17-1-2-17)22(9-21(19)28)33-13-26-10-14-5-15(11-26)7-16(6-14)12-26;27-20-9-22(33-13-26-10-14-5-15(11-26)7-16(6-14)12-26)18(17-1-2-17)8-19(20)24(30)28-4-3-21(29)23(28)25(31)32;27-23-9-24(31-15-26-10-16-5-17(11-26)7-18(6-16)12-26)22(19-1-2-19)8-21(23)14-28-4-3-20(13-28)25(29)30/h2*8-9,14-17,20,23H,1-7,10-13H2,(H,31,32);8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32);8-9,16-20H,1-7,10-15H2,(H,29,30)/t14?,15?,16?,20-,23+,26?;14?,15?,16?,20-,23-,26?;14?,15?,16?,21-,23+,26?;/m101./s1.
What are the key properties of (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 1804.17 g/mol, XLogP of 19.03, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2R,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-fluoropyrrolidine-2-carboxylic acid;(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid;1-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158380297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).