benzyl 3-isocyano-4-oxopiperidine-1-carboxylate

C14H14N2O3 — CID 123682168

IUPACbenzyl 3-isocyano-4-oxopiperidine-1-carboxylate
SMILES[C-]#[N+]C1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H14N2O3/c1-15-12-9-16(8-7-13(12)17)14(18)19-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2
InChIKeyUTAVRRZJWGWSJW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.89
Rot. Bonds2

About benzyl 3-isocyano-4-oxopiperidine-1-carboxylate

benzyl 3-isocyano-4-oxopiperidine-1-carboxylate (PubChem CID 123682168) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is benzyl 3-isocyano-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-isocyano-4-oxopiperidine-1-carboxylate
PubChem CID123682168
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namebenzyl 3-isocyano-4-oxopiperidine-1-carboxylate
SMILES[C-]#[N+]C1CN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H14N2O3/c1-15-12-9-16(8-7-13(12)17)14(18)19-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2
InChIKeyUTAVRRZJWGWSJW-UHFFFAOYSA-N
XLogP1.89
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
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 4-azido-5-oxoazepane-1-carboxylate
CID 86658408
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345

Frequently Asked Questions

What is the IUPAC name of benzyl 3-isocyano-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-isocyano-4-oxopiperidine-1-carboxylate (CID 123682168) is benzyl 3-isocyano-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-isocyano-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-isocyano-4-oxopiperidine-1-carboxylate is [C-]#[N+]C1CN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of benzyl 3-isocyano-4-oxopiperidine-1-carboxylate?
The InChIKey is UTAVRRZJWGWSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-15-12-9-16(8-7-13(12)17)14(18)19-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2.
What are the key properties of benzyl 3-isocyano-4-oxopiperidine-1-carboxylate?
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-isocyano-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 123682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).