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

C27H34FNO5 — CID 118649104

IUPAC(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1C(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@H]1O
InChIInChI=1S/C27H34FNO5/c1-14-22(30)12-29(24(14)26(32)33)25(31)20-7-19(18-2-3-18)23(8-21(20)28)34-13-27-9-15-4-16(10-27)6-17(5-15)11-27/h7-8,14-18,22,24,30H,2-6,9-13H2,1H3,(H,32,33)/t14?,15?,16?,17?,22-,24?,27?/m1/s1
InChIKeyXTPBQGAQSUTYME-SAGHCHMNSA-N
MW471.57 g/mol
LogP4.20
Rot. Bonds6

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

(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 118649104) has the molecular formula C27H34FNO5 and a molecular weight of 471.57 g/mol. Its IUPAC name is (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
PubChem CID118649104
Molecular FormulaC27H34FNO5
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1C(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@H]1O
InChIInChI=1S/C27H34FNO5/c1-14-22(30)12-29(24(14)26(32)33)25(31)20-7-19(18-2-3-18)23(8-21(20)28)34-13-27-9-15-4-16(10-27)6-17(5-15)11-27/h7-8,14-18,22,24,30H,2-6,9-13H2,1H3,(H,32,33)/t14?,15?,16?,17?,22-,24?,27?/m1/s1
InChIKeyXTPBQGAQSUTYME-SAGHCHMNSA-N
XLogP4.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (CID 118649104) is (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is CC1C(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@H]1O.
What is the InChIKey of (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XTPBQGAQSUTYME-SAGHCHMNSA-N. The full InChI is InChI=1S/C27H34FNO5/c1-14-22(30)12-29(24(14)26(32)33)25(31)20-7-19(18-2-3-18)23(8-21(20)28)34-13-27-9-15-4-16(10-27)6-17(5-15)11-27/h7-8,14-18,22,24,30H,2-6,9-13H2,1H3,(H,32,33)/t14?,15?,16?,17?,22-,24?,27?/m1/s1.
What are the key properties of (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118649104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).