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

C20H16Cl2N2O3 — CID 94068530

IUPAC(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)Cl)CC4=O)ccc3Cl)nc2c1
InChIInChI=1S/C20H16Cl2N2O3/c1-10-5-11(2)18-16(6-10)23-20(27-18)14-8-13(3-4-15(14)21)24-9-12(19(22)26)7-17(24)25/h3-6,8,12H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyRIFFUWPLXBQRIZ-LBPRGKRZSA-N
MW403.27 g/mol
LogP4.88
Rot. Bonds3

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

(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94068530) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94068530
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)Cl)CC4=O)ccc3Cl)nc2c1
InChIInChI=1S/C20H16Cl2N2O3/c1-10-5-11(2)18-16(6-10)23-20(27-18)14-8-13(3-4-15(14)21)24-9-12(19(22)26)7-17(24)25/h3-6,8,12H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyRIFFUWPLXBQRIZ-LBPRGKRZSA-N
XLogP4.88
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068532
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879768
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
1-[4-(2,5-dichlorophenyl)-3-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398696
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370

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-carbonyl chloride?
The IUPAC name of (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94068530) is (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride is Cc1cc(C)c2oc(-c3cc(N4C[C@@H](C(=O)Cl)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-carbonyl chloride?
The InChIKey is RIFFUWPLXBQRIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-10-5-11(2)18-16(6-10)23-20(27-18)14-8-13(3-4-15(14)21)24-9-12(19(22)26)7-17(24)25/h3-6,8,12H,7,9H2,1-2H3/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-carbonyl chloride?
(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 403.27 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 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-carbonyl chloride is sourced from PubChem (CID 94068530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).