(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride

C18H13ClN2O3 — CID 94671673

IUPAC(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4)nc3c2)C1
InChIInChI=1S/C18H13ClN2O3/c19-17(23)12-8-16(22)21(10-12)13-6-7-15-14(9-13)20-18(24-15)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1
InChIKeyJOEMEWWFWILEGC-LBPRGKRZSA-N
MW340.77 g/mol
LogP3.61
Rot. Bonds3

About (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride

(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride (PubChem CID 94671673) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
PubChem CID94671673
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4)nc3c2)C1
InChIInChI=1S/C18H13ClN2O3/c19-17(23)12-8-16(22)21(10-12)13-6-7-15-14(9-13)20-18(24-15)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1
InChIKeyJOEMEWWFWILEGC-LBPRGKRZSA-N
XLogP3.61
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.61
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

(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745
(3R)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 94671704
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride (CID 94671673) is (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride is O=C(Cl)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4)nc3c2)C1.
What is the InChIKey of (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride?
The InChIKey is JOEMEWWFWILEGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-17(23)12-8-16(22)21(10-12)13-6-7-15-14(9-13)20-18(24-15)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride?
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride has a molecular weight of 340.77 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94671673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).