[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C13H21ClN2O — CID 134055065

IUPAC[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C/C=C/Cl)CC1)N1CCCC1
InChIInChI=1S/C13H21ClN2O/c14-6-3-7-15-10-4-12(5-11-15)13(17)16-8-1-2-9-16/h3,6,12H,1-2,4-5,7-11H2/b6-3+
InChIKeyOBEGZLIAABKXOZ-ZZXKWVIFSA-N
MW256.78 g/mol
LogP2.07
Rot. Bonds3

About [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134055065) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID134055065
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C/C=C/Cl)CC1)N1CCCC1
InChIInChI=1S/C13H21ClN2O/c14-6-3-7-15-10-4-12(5-11-15)13(17)16-8-1-2-9-16/h3,6,12H,1-2,4-5,7-11H2/b6-3+
InChIKeyOBEGZLIAABKXOZ-ZZXKWVIFSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-[(E)-3-chloroprop-2-enyl]piperidine
CID 107900967
1-(3-chloroprop-2-enyl)-N,N-diethylpiperidine-4-carboxamide
CID 103599164
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
cyclopropyl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6467866
azepan-1-yl-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methanone
CID 110932465
N-cyclopropyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058309
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 134055065) is [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(C/C=C/Cl)CC1)N1CCCC1.
What is the InChIKey of [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OBEGZLIAABKXOZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H21ClN2O/c14-6-3-7-15-10-4-12(5-11-15)13(17)16-8-1-2-9-16/h3,6,12H,1-2,4-5,7-11H2/b6-3+.
What are the key properties of [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 256.78 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-chloroprop-2-enyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134055065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).