3-(dimethylamino)pyrrolidine-1-carbonyl chloride

C7H13ClN2O — CID 79886816

IUPAC3-(dimethylamino)pyrrolidine-1-carbonyl chloride
SMILESCN(C)C1CCN(C(=O)Cl)C1
InChIInChI=1S/C7H13ClN2O/c1-9(2)6-3-4-10(5-6)7(8)11/h6H,3-5H2,1-2H3
InChIKeySSTUFETZTIRCCV-UHFFFAOYSA-N
MW176.65 g/mol
LogP0.98
Rot. Bonds1

About 3-(dimethylamino)pyrrolidine-1-carbonyl chloride

3-(dimethylamino)pyrrolidine-1-carbonyl chloride (PubChem CID 79886816) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 3-(dimethylamino)pyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3-(dimethylamino)pyrrolidine-1-carbonyl chloride
PubChem CID79886816
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name3-(dimethylamino)pyrrolidine-1-carbonyl chloride
SMILESCN(C)C1CCN(C(=O)Cl)C1
InChIInChI=1S/C7H13ClN2O/c1-9(2)6-3-4-10(5-6)7(8)11/h6H,3-5H2,1-2H3
InChIKeySSTUFETZTIRCCV-UHFFFAOYSA-N
XLogP0.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)piperidine-1-carbonyl chloride;hydrochloride
CID 155821051
N-tert-butyl-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 115695099
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714131
3-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164681
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
(1-aminocyclopropyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 65464508
3-fluoropyrrolidine-1-carbonyl chloride
CID 175546868
2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 79814784
N-cyclopentyl-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 115610399

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)pyrrolidine-1-carbonyl chloride?
The IUPAC name of 3-(dimethylamino)pyrrolidine-1-carbonyl chloride (CID 79886816) is 3-(dimethylamino)pyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3-(dimethylamino)pyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3-(dimethylamino)pyrrolidine-1-carbonyl chloride is CN(C)C1CCN(C(=O)Cl)C1.
What is the InChIKey of 3-(dimethylamino)pyrrolidine-1-carbonyl chloride?
The InChIKey is SSTUFETZTIRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-9(2)6-3-4-10(5-6)7(8)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-(dimethylamino)pyrrolidine-1-carbonyl chloride?
3-(dimethylamino)pyrrolidine-1-carbonyl chloride has a molecular weight of 176.65 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)pyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 79886816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).