4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one

C11H18ClNO2 — CID 168686789

IUPAC4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CC1CCCCC1O
InChIInChI=1S/C11H18ClNO2/c12-9-5-11(15)13(7-9)6-8-3-1-2-4-10(8)14/h8-10,14H,1-7H2
InChIKeyVGJKPSTUACEZFT-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.38
Rot. Bonds2

About 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one

4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one (PubChem CID 168686789) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
PubChem CID168686789
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CC1CCCCC1O
InChIInChI=1S/C11H18ClNO2/c12-9-5-11(15)13(7-9)6-8-3-1-2-4-10(8)14/h8-10,14H,1-7H2
InChIKeyVGJKPSTUACEZFT-UHFFFAOYSA-N
XLogP1.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168506469
4-(aminomethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168658714
1-[(2-methylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 55013515
1-[(1S,2S)-2-aminocyclohexyl]-4-chloropyrrolidin-2-one
CID 168686792
3-amino-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 64912759
4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 168688520
(3aS,7aR)-2-[(2-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963170
4-chloro-1-cyclohexylpyrrolidin-2-one
CID 168688489
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729
4-chloro-1-[3-(cyclohexylamino)propyl]pyrrolidin-2-one
CID 168688553
4-chloro-1-(2-pyrrol-1-ylethyl)pyrrolidin-2-one
CID 168688689
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one (CID 168686789) is 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one is O=C1CC(Cl)CN1CC1CCCCC1O.
What is the InChIKey of 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The InChIKey is VGJKPSTUACEZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c12-9-5-11(15)13(7-9)6-8-3-1-2-4-10(8)14/h8-10,14H,1-7H2.
What are the key properties of 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one has a molecular weight of 231.72 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168686789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).