4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one

C14H18ClNO2 — CID 168687248

IUPAC4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
SMILESCC(C)(C)Oc1ccc(N2CC(Cl)CC2=O)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-12-6-4-11(5-7-12)16-9-10(15)8-13(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyYCGNSHFGFDSECC-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.21
Rot. Bonds2

About 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one

4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one (PubChem CID 168687248) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
PubChem CID168687248
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
SMILESCC(C)(C)Oc1ccc(N2CC(Cl)CC2=O)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-12-6-4-11(5-7-12)16-9-10(15)8-13(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyYCGNSHFGFDSECC-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-chloro-1-[4-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 168687750
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168687211
4-chloro-1-[6-(diethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687443
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
N-tert-butyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one (CID 168687248) is 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one is CC(C)(C)Oc1ccc(N2CC(Cl)CC2=O)cc1.
What is the InChIKey of 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one?
The InChIKey is YCGNSHFGFDSECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,3)18-12-6-4-11(5-7-12)16-9-10(15)8-13(16)17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one?
4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168687248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).