tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate

C17H22ClNO3 — CID 165484487

IUPACtert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CC2=O)ccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-11-7-12(5-6-14(11)18)8-13-9-19(10-15(13)20)16(21)22-17(2,3)4/h5-7,13H,8-10H2,1-4H3
InChIKeyQXARLSPYSUQCSF-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate

tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 165484487) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate
PubChem CID165484487
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CC2=O)ccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-11-7-12(5-6-14(11)18)8-13-9-19(10-15(13)20)16(21)22-17(2,3)4/h5-7,13H,8-10H2,1-4H3
InChIKeyQXARLSPYSUQCSF-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
CID 146286050
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate (CID 165484487) is tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2=O)ccc1Cl.
What is the InChIKey of tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is QXARLSPYSUQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11-7-12(5-6-14(11)18)8-13-9-19(10-15(13)20)16(21)22-17(2,3)4/h5-7,13H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 165484487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).