1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one

C16H22ClNO — CID 168686900

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
SMILESCC(c1ccc(C(C)(C)C)cc1)N1CC(Cl)CC1=O
InChIInChI=1S/C16H22ClNO/c1-11(18-10-14(17)9-15(18)19)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyLJBPPIBWXHKANM-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.88
Rot. Bonds2

About 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one

1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one (PubChem CID 168686900) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
PubChem CID168686900
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
SMILESCC(c1ccc(C(C)(C)C)cc1)N1CC(Cl)CC1=O
InChIInChI=1S/C16H22ClNO/c1-11(18-10-14(17)9-15(18)19)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyLJBPPIBWXHKANM-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(1-pyridin-3-ylethyl)pyrrolidin-2-one
CID 168686908
4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686961
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540900
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
4-chloro-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686960
[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057010
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one (CID 168686900) is 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one is CC(c1ccc(C(C)(C)C)cc1)N1CC(Cl)CC1=O.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one?
The InChIKey is LJBPPIBWXHKANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(18-10-14(17)9-15(18)19)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one?
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one has a molecular weight of 279.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168686900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).