tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate

C15H18ClNO4 — CID 141120401

IUPACtert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H18ClNO4/c1-14(2,3)21-13(19)17-9-8-15(20,12(17)18)10-4-6-11(16)7-5-10/h4-7,20H,8-9H2,1-3H3
InChIKeyNMLAEWKOUGQJHZ-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate (PubChem CID 141120401) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
PubChem CID141120401
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Nametert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H18ClNO4/c1-14(2,3)21-13(19)17-9-8-15(20,12(17)18)10-4-6-11(16)7-5-10/h4-7,20H,8-9H2,1-3H3
InChIKeyNMLAEWKOUGQJHZ-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
CID 142697827
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl (1S,6S)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-2-oxo-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187081
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58451049
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate (CID 141120401) is tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate?
The InChIKey is NMLAEWKOUGQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-14(2,3)21-13(19)17-9-8-15(20,12(17)18)10-4-6-11(16)7-5-10/h4-7,20H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate has a molecular weight of 311.76 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 141120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).