1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one

C13H24ClNO — CID 63833340

IUPAC1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(CCl)C1)C(C)(C)C
InChIInChI=1S/C13H24ClNO/c1-10(13(2,3)4)7-12(16)15-6-5-11(8-14)9-15/h10-11H,5-9H2,1-4H3
InChIKeyJZZPSZBPBJZSPQ-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.15
Rot. Bonds3

About 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one

1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 63833340) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
PubChem CID63833340
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(CCl)C1)C(C)(C)C
InChIInChI=1S/C13H24ClNO/c1-10(13(2,3)4)7-12(16)15-6-5-11(8-14)9-15/h10-11H,5-9H2,1-4H3
InChIKeyJZZPSZBPBJZSPQ-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.15
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

1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
(3R)-1-[(3R)-3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 97086384
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701754
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119621897
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 114801661
1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833326
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one (CID 63833340) is 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCC(CCl)C1)C(C)(C)C.
What is the InChIKey of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is JZZPSZBPBJZSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-10(13(2,3)4)7-12(16)15-6-5-11(8-14)9-15/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one?
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 245.79 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 63833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).