3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one

C14H24ClNO2 — CID 165478019

IUPAC3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1C1CCCCO1
InChIInChI=1S/C14H24ClNO2/c1-14(2,10-15)13(17)16-8-5-6-11(16)12-7-3-4-9-18-12/h11-12H,3-10H2,1-2H3
InChIKeyPHJZZNPMRDRNJF-UHFFFAOYSA-N
MW273.80 g/mol
LogP2.81
Rot. Bonds3

About 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 165478019) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID165478019
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1C1CCCCO1
InChIInChI=1S/C14H24ClNO2/c1-14(2,10-15)13(17)16-8-5-6-11(16)12-7-3-4-9-18-12/h11-12H,3-10H2,1-2H3
InChIKeyPHJZZNPMRDRNJF-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate
CID 165478012
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 63679619
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396
1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80550016
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292862
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
tert-butyl (2R)-2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 100851471

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one (CID 165478019) is 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one is CC(C)(CCl)C(=O)N1CCCC1C1CCCCO1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PHJZZNPMRDRNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-14(2,10-15)13(17)16-8-5-6-11(16)12-7-3-4-9-18-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 273.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 165478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).