4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one

C12H21ClN2O — CID 168687301

IUPAC4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
SMILESCC(C)N1CCC(N2CC(Cl)CC2=O)CC1
InChIInChI=1S/C12H21ClN2O/c1-9(2)14-5-3-11(4-6-14)15-8-10(13)7-12(15)16/h9-11H,3-8H2,1-2H3
InChIKeyMYXFXMAFAPXJKK-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.70
Rot. Bonds2

About 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one

4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one (PubChem CID 168687301) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
PubChem CID168687301
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
SMILESCC(C)N1CCC(N2CC(Cl)CC2=O)CC1
InChIInChI=1S/C12H21ClN2O/c1-9(2)14-5-3-11(4-6-14)15-8-10(13)7-12(15)16/h9-11H,3-8H2,1-2H3
InChIKeyMYXFXMAFAPXJKK-UHFFFAOYSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.70
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

4-(hydroxymethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 117005596
4-chloro-1-cyclohexylpyrrolidin-2-one
CID 168688489
ethane;1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 156829951
4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168688457
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-one
CID 22980195
3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 135177505
1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile
CID 117005653
(5R)-5-(hydroxymethyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 115056585
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168687046
1-cyclopropyl-4-propan-2-ylpiperazin-2-one
CID 134166310
4-hydroxy-1-(4-propan-2-ylcyclohexyl)pyrrolidin-2-one
CID 168701862

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one (CID 168687301) is 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one is CC(C)N1CCC(N2CC(Cl)CC2=O)CC1.
What is the InChIKey of 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one?
The InChIKey is MYXFXMAFAPXJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-9(2)14-5-3-11(4-6-14)15-8-10(13)7-12(15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one?
4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one has a molecular weight of 244.77 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168687301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).