(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C20H17ClN2O4 — CID 94068532

About (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94068532) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• PubChem CID: 94068532
• Molecular Formula: C20H17ClN2O4
• Molecular Weight: 384.82 g/mol
• Exact Mass: 384.09
• IUPAC Name: (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• SMILES: Cc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3Cl)nc2c1
• InChI: InChI=1S/C20H17ClN2O4/c1-10-5-11(2)18-16(6-10)22-19(27-18)14-8-13(3-4-15(14)21)23-9-12(20(25)26)7-17(23)24/h3-6,8,12H,7,9H2,1-2H3,(H,25,26)/t12-/m0/s1
• InChIKey: UPBGJPLOCQHPDW-LBPRGKRZSA-N
• XLogP: 4.20
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.82
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 94068532) is (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3Cl)nc2c1.

What is the InChIKey of (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?

The InChIKey is UPBGJPLOCQHPDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-10-5-11(2)18-16(6-10)22-19(27-18)14-8-13(3-4-15(14)21)23-9-12(20(25)26)7-17(23)24/h3-6,8,12H,7,9H2,1-2H3,(H,25,26)/t12-/m0/s1.

What are the key properties of (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?

(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94068532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).