tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate

C16H20ClNO3 — CID 90964644

IUPACtert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
SMILESCC1CC(=O)N(C(=O)OC(C)(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-10-9-13(19)18(15(20)21-16(2,3)4)14(10)11-5-7-12(17)8-6-11/h5-8,10,14H,9H2,1-4H3
InChIKeyBBLDFURUZMAPPA-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 90964644) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
PubChem CID90964644
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nametert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
SMILESCC1CC(=O)N(C(=O)OC(C)(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-10-9-13(19)18(15(20)21-16(2,3)4)14(10)11-5-7-12(17)8-6-11/h5-8,10,14H,9H2,1-4H3
InChIKeyBBLDFURUZMAPPA-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
CID 23573676
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate (CID 90964644) is tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate is CC1CC(=O)N(C(=O)OC(C)(C)C)C1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is BBLDFURUZMAPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-9-13(19)18(15(20)21-16(2,3)4)14(10)11-5-7-12(17)8-6-11/h5-8,10,14H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 90964644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).