1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one

C15H22N2O2 — CID 178063236

IUPAC1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC[C@H](C(=O)N2CCC(=C)C2)C1
InChIInChI=1S/C15H22N2O2/c1-3-5-14(18)16-8-4-6-13(11-16)15(19)17-9-7-12(2)10-17/h3,13H,1-2,4-11H2/t13-/m0/s1
InChIKeyAJGHEKYRXHBUOM-ZDUSSCGKSA-N
MW262.35 g/mol
LogP1.59
Rot. Bonds3

About 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one

1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 178063236) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one
PubChem CID178063236
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC[C@H](C(=O)N2CCC(=C)C2)C1
InChIInChI=1S/C15H22N2O2/c1-3-5-14(18)16-8-4-6-13(11-16)15(19)17-9-7-12(2)10-17/h3,13H,1-2,4-11H2/t13-/m0/s1
InChIKeyAJGHEKYRXHBUOM-ZDUSSCGKSA-N
XLogP1.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(2-methylpropanoyl)-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 51078015
[(3S)-1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 164638649
2-(3-Butenoyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45206696
N-allyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-2-propyn-1-yl-3-piperidinecarboxamide
CID 45248332
N-but-3-enyl-N-methyl-1-propylpiperidine-3-carboxamide
CID 89024012
3-Methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one
CID 144112309
1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154950970
1-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154950971
(5S)-2-but-3-enoyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25452902
(5R)-2-but-3-enoyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25452907
(3R)-N-ethyl-N-(2-methylprop-2-enyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 26315343
(3S)-N-ethyl-N-(2-methylprop-2-enyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 26315344

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one (CID 178063236) is 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC[C@H](C(=O)N2CCC(=C)C2)C1.
What is the InChIKey of 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is AJGHEKYRXHBUOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-5-14(18)16-8-4-6-13(11-16)15(19)17-9-7-12(2)10-17/h3,13H,1-2,4-11H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one?
1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-methylidenepyrrolidine-1-carbonyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 178063236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).