(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C26H32FNO5 — CID 118653863

IUPAC(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H32FNO5/c27-20-9-22(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/h8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32)/t14?,15?,16?,21-,23+,26?/m1/s1
InChIKeyZGXBDXCNTJBNLO-XYXFRFRSSA-N
MW457.54 g/mol
LogP3.96
Rot. Bonds6

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

(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 118653863) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID118653863
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H32FNO5/c27-20-9-22(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/h8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32)/t14?,15?,16?,21-,23+,26?/m1/s1
InChIKeyZGXBDXCNTJBNLO-XYXFRFRSSA-N
XLogP3.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 118653863) is (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid is 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 (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZGXBDXCNTJBNLO-XYXFRFRSSA-N. The full InChI is InChI=1S/C26H32FNO5/c27-20-9-22(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/h8-9,14-17,21,23,29H,1-7,10-13H2,(H,31,32)/t14?,15?,16?,21-,23+,26?/m1/s1.
What are the key properties of (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).