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

C28H36FNO5 — CID 118653894

IUPAC(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C
InChIInChI=1S/C28H36FNO5/c1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33)/t15?,16?,17?,18?,24-,25-,28?/m0/s1
InChIKeyGQUGLMMCFMNHCH-LGZLQDSESA-N
MW485.60 g/mol
LogP4.86
Rot. Bonds7

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

(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 118653894) has the molecular formula C28H36FNO5 and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
PubChem CID118653894
Molecular FormulaC28H36FNO5
Molecular Weight485.60 g/mol
Exact Mass485.26
IUPAC Name(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C
InChIInChI=1S/C28H36FNO5/c1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33)/t15?,16?,17?,18?,24-,25-,28?/m0/s1
InChIKeyGQUGLMMCFMNHCH-LGZLQDSESA-N
XLogP4.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid (CID 118653894) is (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid is CO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C.
What is the InChIKey of (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is GQUGLMMCFMNHCH-LGZLQDSESA-N. The full InChI is InChI=1S/C28H36FNO5/c1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33)/t15?,16?,17?,18?,24-,25-,28?/m0/s1.
What are the key properties of (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).