(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide

C20H18ClN3O3 — CID 24792991

IUPAC(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C20H18ClN3O3/c21-14-4-1-3-12(9-14)10-18-23-15-7-6-13(11-17(15)27-18)20(26)24-8-2-5-16(24)19(22)25/h1,3-4,6-7,9,11,16H,2,5,8,10H2,(H2,22,25)/t16-/m0/s1
InChIKeyAFPVWLKANCHJPT-INIZCTEOSA-N
MW383.84 g/mol
LogP3.16
Rot. Bonds4

About (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 24792991) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide
PubChem CID24792991
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C20H18ClN3O3/c21-14-4-1-3-12(9-14)10-18-23-15-7-6-13(11-17(15)27-18)20(26)24-8-2-5-16(24)19(22)25/h1,3-4,6-7,9,11,16H,2,5,8,10H2,(H2,22,25)/t16-/m0/s1
InChIKeyAFPVWLKANCHJPT-INIZCTEOSA-N
XLogP3.16
TPSA89.43 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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide (CID 24792991) is (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1.
What is the InChIKey of (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AFPVWLKANCHJPT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-14-4-1-3-12(9-14)10-18-23-15-7-6-13(11-17(15)27-18)20(26)24-8-2-5-16(24)19(22)25/h1,3-4,6-7,9,11,16H,2,5,8,10H2,(H2,22,25)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24792991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).