(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one

C17H13ClN2O2 — CID 96571549

IUPAC(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
SMILESO=C1C[C@H](c2nc3cc(Cl)ccc3o2)CN1c1ccccc1
InChIInChI=1S/C17H13ClN2O2/c18-12-6-7-15-14(9-12)19-17(22-15)11-8-16(21)20(10-11)13-4-2-1-3-5-13/h1-7,9,11H,8,10H2/t11-/m0/s1
InChIKeyLKRJORGMWCRTQT-NSHDSACASA-N
MW312.76 g/mol
LogP4.00
Rot. Bonds2

About (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one

(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one (PubChem CID 96571549) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
PubChem CID96571549
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
SMILESO=C1C[C@H](c2nc3cc(Cl)ccc3o2)CN1c1ccccc1
InChIInChI=1S/C17H13ClN2O2/c18-12-6-7-15-14(9-12)19-17(22-15)11-8-16(21)20(10-11)13-4-2-1-3-5-13/h1-7,9,11H,8,10H2/t11-/m0/s1
InChIKeyLKRJORGMWCRTQT-NSHDSACASA-N
XLogP4.00
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
(4S)-4-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 92880397
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 163378873
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
(4R)-1-(4-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 51896227
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393291
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 16955900
4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 56525291

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one (CID 96571549) is (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one is O=C1C[C@H](c2nc3cc(Cl)ccc3o2)CN1c1ccccc1.
What is the InChIKey of (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one?
The InChIKey is LKRJORGMWCRTQT-NSHDSACASA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-12-6-7-15-14(9-12)19-17(22-15)11-8-16(21)20(10-11)13-4-2-1-3-5-13/h1-7,9,11H,8,10H2/t11-/m0/s1.
What are the key properties of (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one?
(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one has a molecular weight of 312.76 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 96571549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).