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

C30H38ClNO4 — CID 157316650

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

methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate (PubChem CID 157316650) has the molecular formula C30H38ClNO4 and a molecular weight of 512.09 g/mol. Its IUPAC name is methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate
• PubChem CID: 157316650
• Molecular Formula: C30H38ClNO4
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@H]1C[C@@H](C(=O)Cc2ccc(C)cc2Cl)[C@H](c2noc(C3CC(CC(C)C)C3)c2C2CC2)C1
• InChI: InChI=1S/C30H38ClNO4/c1-16(2)9-18-11-21(12-18)29-27(19-7-8-19)28(32-36-29)24-14-22(30(34)35-4)13-23(24)26(33)15-20-6-5-17(3)10-25(20)31/h5-6,10,16,18-19,21-24H,7-9,11-15H2,1-4H3/t18?,21?,22-,23+,24+/m0/s1
• InChIKey: ASOZIZSNEIBBTG-OSWBIHKYSA-N
• XLogP: 7.15
• TPSA: 69.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate (CID 157316650) is methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate.

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

The canonical SMILES for methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C(=O)Cc2ccc(C)cc2Cl)[C@H](c2noc(C3CC(CC(C)C)C3)c2C2CC2)C1.

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

The InChIKey is ASOZIZSNEIBBTG-OSWBIHKYSA-N. The full InChI is InChI=1S/C30H38ClNO4/c1-16(2)9-18-11-21(12-18)29-27(19-7-8-19)28(32-36-29)24-14-22(30(34)35-4)13-23(24)26(33)15-20-6-5-17(3)10-25(20)31/h5-6,10,16,18-19,21-24H,7-9,11-15H2,1-4H3/t18?,21?,22-,23+,24+/m0/s1.

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

methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate has a molecular weight of 512.09 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R,4R)-3-[2-(2-chloro-4-methylphenyl)acetyl]-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 157316650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).