benzyl N-(4-isocyanobutyl)carbamate

C13H16N2O2 — CID 66524029

IUPACbenzyl N-(4-isocyanobutyl)carbamate
SMILES[C-]#[N+]CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-14-9-5-6-10-15-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,(H,15,16)
InChIKeyLYQZVBAQXJHKCC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.61
Rot. Bonds6

About benzyl N-(4-isocyanobutyl)carbamate

benzyl N-(4-isocyanobutyl)carbamate (PubChem CID 66524029) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl N-(4-isocyanobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-isocyanobutyl)carbamate
PubChem CID66524029
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl N-(4-isocyanobutyl)carbamate
SMILES[C-]#[N+]CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-14-9-5-6-10-15-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,(H,15,16)
InChIKeyLYQZVBAQXJHKCC-UHFFFAOYSA-N
XLogP2.61
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
benzyl N-(6-diazo-5-oxohexyl)carbamate
CID 85248531
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-isocyanobutyl)carbamate?
The IUPAC name of benzyl N-(4-isocyanobutyl)carbamate (CID 66524029) is benzyl N-(4-isocyanobutyl)carbamate.
What is the SMILES notation for benzyl N-(4-isocyanobutyl)carbamate?
The canonical SMILES for benzyl N-(4-isocyanobutyl)carbamate is [C-]#[N+]CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-isocyanobutyl)carbamate?
The InChIKey is LYQZVBAQXJHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-9-5-6-10-15-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,(H,15,16).
What are the key properties of benzyl N-(4-isocyanobutyl)carbamate?
benzyl N-(4-isocyanobutyl)carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-isocyanobutyl)carbamate is sourced from PubChem (CID 66524029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).