1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one

C18H34ClNO — CID 102787238

IUPAC1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC(C)C1CCl
InChIInChI=1S/C18H34ClNO/c1-3-4-5-6-7-8-9-10-11-12-18(21)20-14-13-16(2)17(20)15-19/h16-17H,3-15H2,1-2H3
InChIKeyHDTTUWVINACEBD-UHFFFAOYSA-N
MW315.93 g/mol
LogP5.38
Rot. Bonds11

About 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one

1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one (PubChem CID 102787238) has the molecular formula C18H34ClNO and a molecular weight of 315.93 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
PubChem CID102787238
Molecular FormulaC18H34ClNO
Molecular Weight315.93 g/mol
Exact Mass315.23
IUPAC Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC(C)C1CCl
InChIInChI=1S/C18H34ClNO/c1-3-4-5-6-7-8-9-10-11-12-18(21)20-14-13-16(2)17(20)15-19/h16-17H,3-15H2,1-2H3
InChIKeyHDTTUWVINACEBD-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.93
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one
CID 102780522
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725
1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
CID 79363466
1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 102786570
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-cyclobutylmethanone
CID 102786836
(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 98048176
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102786869
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one (CID 102787238) is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCC(C)C1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one?
The InChIKey is HDTTUWVINACEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34ClNO/c1-3-4-5-6-7-8-9-10-11-12-18(21)20-14-13-16(2)17(20)15-19/h16-17H,3-15H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one?
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one has a molecular weight of 315.93 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one is sourced from PubChem (CID 102787238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).