benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate

C14H14N2O3 — CID 86312007

IUPACbenzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H14N2O3/c15-8-12-9-16(7-6-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2/t12-/m1/s1
InChIKeyDRZBPQWPPJBSBG-GFCCVEGCSA-N
MW258.28 g/mol
LogP1.74
Rot. Bonds2

About benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate

benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate (PubChem CID 86312007) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
PubChem CID86312007
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namebenzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H14N2O3/c15-8-12-9-16(7-6-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2/t12-/m1/s1
InChIKeyDRZBPQWPPJBSBG-GFCCVEGCSA-N
XLogP1.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate
CID 123682168
benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 58739371
benzyl (3S)-4-oxo-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 58076922
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate (CID 86312007) is benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate is N#C[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate?
The InChIKey is DRZBPQWPPJBSBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-8-12-9-16(7-6-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2/t12-/m1/s1.
What are the key properties of benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate?
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).