4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

C14H17N3O2 — CID 99856055

IUPAC4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESCCC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-2-13(18)12-5-3-4-6-17(12)14(19)10-7-11(8-15)16-9-10/h7,9,12,16H,2-6H2,1H3/t12-/m0/s1
InChIKeyKJZKPQDAUNJHJV-LBPRGKRZSA-N
MW259.31 g/mol
LogP1.86
Rot. Bonds3

About 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (PubChem CID 99856055) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
PubChem CID99856055
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESCCC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-2-13(18)12-5-3-4-6-17(12)14(19)10-7-11(8-15)16-9-10/h7,9,12,16H,2-6H2,1H3/t12-/m0/s1
InChIKeyKJZKPQDAUNJHJV-LBPRGKRZSA-N
XLogP1.86
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1H-pyrrole-3-carbonyl)piperidin-2-yl]propan-1-one
CID 91649026
1-(1-acetylpiperidin-2-yl)propan-1-one
CID 45119530
1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide
CID 132597223
1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 168983026
1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid
CID 64560700
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 100675776
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179
1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione
CID 20658470
1-[1-[9-hydroxy-9-(trifluoromethyl)fluorene-2-carbonyl]pyrrolidin-2-yl]propan-1-one
CID 149285076
5-cyano-N-hydroxy-1H-pyrrole-3-carboxamide
CID 130738525
1-(1-aminopiperidin-2-yl)propan-1-one
CID 57118405

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (CID 99856055) is 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is CCC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1.
What is the InChIKey of 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is KJZKPQDAUNJHJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-13(18)12-5-3-4-6-17(12)14(19)10-7-11(8-15)16-9-10/h7,9,12,16H,2-6H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 99856055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).