(1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid

C29H36ClNO4 — CID 147563339

About (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid

(1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 147563339) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 147563339
• Molecular Formula: C29H36ClNO4
• Molecular Weight: 498.06 g/mol
• Exact Mass: 497.23
• IUPAC Name: (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid
• SMILES: Cc1ccc(CC(=O)[C@H]2C[C@H](C(=O)O)C[C@@H]2c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(Cl)c1
• InChI: InChI=1S/C29H36ClNO4/c1-15(2)8-17-10-20(11-17)28-26(18-6-7-18)27(31-35-28)23-13-21(29(33)34)12-22(23)25(32)14-19-5-4-16(3)9-24(19)30/h4-5,9,15,17-18,20-23H,6-8,10-14H2,1-3H3,(H,33,34)/t17?,20?,21-,22-,23-/m0/s1
• InChIKey: FTBJLWGMAKPOLZ-QSBKWLSMSA-N
• XLogP: 7.06
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.06
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid (CID 147563339) is (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid is Cc1ccc(CC(=O)[C@H]2C[C@H](C(=O)O)C[C@@H]2c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(Cl)c1.

What is the InChIKey of (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid?

The InChIKey is FTBJLWGMAKPOLZ-QSBKWLSMSA-N. The full InChI is InChI=1S/C29H36ClNO4/c1-15(2)8-17-10-20(11-17)28-26(18-6-7-18)27(31-35-28)23-13-21(29(33)34)12-22(23)25(32)14-19-5-4-16(3)9-24(19)30/h4-5,9,15,17-18,20-23H,6-8,10-14H2,1-3H3,(H,33,34)/t17?,20?,21-,22-,23-/m0/s1.

What are the key properties of (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid?

(1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 498.06 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 147563339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).