(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile

C13H14N2O3 — CID 99934268

IUPAC(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)C(=O)c2ccco2)C1
InChIInChI=1S/C13H14N2O3/c1-13(8-14)5-3-6-15(9-13)12(17)11(16)10-4-2-7-18-10/h2,4,7H,3,5-6,9H2,1H3/t13-/m1/s1
InChIKeySYAJARMAFUCHGP-CYBMUJFWSA-N
MW246.27 g/mol
LogP1.61
Rot. Bonds2

About (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile

(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile (PubChem CID 99934268) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
PubChem CID99934268
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)C(=O)c2ccco2)C1
InChIInChI=1S/C13H14N2O3/c1-13(8-14)5-3-6-15(9-13)12(17)11(16)10-4-2-7-18-10/h2,4,7H,3,5-6,9H2,1H3/t13-/m1/s1
InChIKeySYAJARMAFUCHGP-CYBMUJFWSA-N
XLogP1.61
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(furan-2-yl)phenyl]methyl]-3-methylpiperidine-3-carbonitrile
CID 131903355
ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 45230018
1-[2-(furan-2-carbonylamino)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63134020
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 45229319
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
N-[(1-methylcyclobutyl)methyl]furan-2-carboxamide
CID 103737372
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile
CID 154788299
(1S,3R,6S,7R)-4-(furan-2-carbonyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 98161167
N-(1-cyanocyclooctyl)furan-2-carboxamide
CID 54904517
1-[(6S)-8-(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-hydroxypropan-1-one
CID 97396617

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile (CID 99934268) is (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile is C[C@]1(C#N)CCCN(C(=O)C(=O)c2ccco2)C1.
What is the InChIKey of (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is SYAJARMAFUCHGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(8-14)5-3-6-15(9-13)12(17)11(16)10-4-2-7-18-10/h2,4,7H,3,5-6,9H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile?
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 99934268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).