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

C15H18ClNO3 — CID 10357179

IUPACtert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-9-8-12(13(17)18)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyKQRBUPGVKILFAR-LBPRGKRZSA-N
MW295.77 g/mol
LogP3.59
Rot. Bonds1

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

tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 10357179) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID10357179
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nametert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-9-8-12(13(17)18)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyKQRBUPGVKILFAR-LBPRGKRZSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
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tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
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tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
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tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
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tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
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tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
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tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate
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tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate (CID 10357179) is tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1=O.
What is the InChIKey of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is KQRBUPGVKILFAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-9-8-12(13(17)18)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 10357179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).