1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone

C16H21ClN2O — CID 66567085

IUPAC1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(N(Cc2ccccc2)C2CC2)C1
InChIInChI=1S/C16H21ClN2O/c17-10-16(20)18-9-8-15(12-18)19(14-6-7-14)11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyYUHPLKKYXYAOKA-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.49
Rot. Bonds5

About 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone

1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone (PubChem CID 66567085) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
PubChem CID66567085
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(N(Cc2ccccc2)C2CC2)C1
InChIInChI=1S/C16H21ClN2O/c17-10-16(20)18-9-8-15(12-18)19(14-6-7-14)11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyYUHPLKKYXYAOKA-UHFFFAOYSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
2-[(3R)-3-[benzyl(cyclopropyl)amino]piperidin-1-yl]ethanol
CID 66566982
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567496
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone (CID 66567085) is 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone is O=C(CCl)N1CCC(N(Cc2ccccc2)C2CC2)C1.
What is the InChIKey of 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone?
The InChIKey is YUHPLKKYXYAOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-10-16(20)18-9-8-15(12-18)19(14-6-7-14)11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2.
What are the key properties of 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone?
1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone has a molecular weight of 292.81 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 66567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).