(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C20H18ClN3O3 — CID 95098864

IUPAC(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)ccc2o1
InChIInChI=1S/C20H18ClN3O3/c1-12-23-17-9-16(6-7-18(17)27-12)24-11-14(8-19(24)25)20(26)22-10-13-2-4-15(21)5-3-13/h2-7,9,14H,8,10-11H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyGKTZRVLDRMUPFG-AWEZNQCLSA-N
MW383.84 g/mol
LogP3.46
Rot. Bonds4

About (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95098864) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95098864
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)ccc2o1
InChIInChI=1S/C20H18ClN3O3/c1-12-23-17-9-16(6-7-18(17)27-12)24-11-14(8-19(24)25)20(26)22-10-13-2-4-15(21)5-3-13/h2-7,9,14H,8,10-11H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyGKTZRVLDRMUPFG-AWEZNQCLSA-N
XLogP3.46
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155936
N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155943
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 15991912
(3S)-1-(4-chlorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 7337164
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098994
4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 95098864) is (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)ccc2o1.
What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GKTZRVLDRMUPFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-23-17-9-16(6-7-18(17)27-12)24-11-14(8-19(24)25)20(26)22-10-13-2-4-15(21)5-3-13/h2-7,9,14H,8,10-11H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95098864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).