1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one

C18H34ClNO — CID 114801182

IUPAC1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C18H34ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)20-15-13-17(16-20)12-14-19/h17H,2-16H2,1H3
InChIKeyIQXKXQIYEZUPMS-UHFFFAOYSA-N
MW315.93 g/mol
LogP5.38
Rot. Bonds12

About 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one

1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one (PubChem CID 114801182) has the molecular formula C18H34ClNO and a molecular weight of 315.93 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
PubChem CID114801182
Molecular FormulaC18H34ClNO
Molecular Weight315.93 g/mol
Exact Mass315.23
IUPAC Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C18H34ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)20-15-13-17(16-20)12-14-19/h17H,2-16H2,1H3
InChIKeyIQXKXQIYEZUPMS-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
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-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-[3-(2-bromoethyl)piperidin-1-yl]decan-1-one
CID 80669729
1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
CID 80668318
1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one?
The IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one (CID 114801182) is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one?
The canonical SMILES for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one?
The InChIKey is IQXKXQIYEZUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)20-15-13-17(16-20)12-14-19/h17H,2-16H2,1H3.
What are the key properties of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one?
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one has a molecular weight of 315.93 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one is sourced from PubChem (CID 114801182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).