benzyl N-(2-isocyano-2-methylpropyl)carbamate

C13H16N2O2 — CID 66524050

IUPACbenzyl N-(2-isocyano-2-methylpropyl)carbamate
SMILES[C-]#[N+]C(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-13(2,14-3)10-15-12(16)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3,(H,15,16)
InChIKeyWLPPCVDYJKFTNV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.61
Rot. Bonds4

About benzyl N-(2-isocyano-2-methylpropyl)carbamate

benzyl N-(2-isocyano-2-methylpropyl)carbamate (PubChem CID 66524050) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl N-(2-isocyano-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-isocyano-2-methylpropyl)carbamate
PubChem CID66524050
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl N-(2-isocyano-2-methylpropyl)carbamate
SMILES[C-]#[N+]C(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-13(2,14-3)10-15-12(16)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3,(H,15,16)
InChIKeyWLPPCVDYJKFTNV-UHFFFAOYSA-N
XLogP2.61
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
CID 10913233
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
CID 104701872
phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate
CID 57154760
2-hydroxy-2-phenylmethoxy-3-(phenylmethoxycarbonylamino)propanoic acid
CID 142666338
benzyl N-[2-[3-(aminomethyl)phenyl]-2-methylpropyl]carbamate
CID 90916438

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-isocyano-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(2-isocyano-2-methylpropyl)carbamate (CID 66524050) is benzyl N-(2-isocyano-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(2-isocyano-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(2-isocyano-2-methylpropyl)carbamate is [C-]#[N+]C(C)(C)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-isocyano-2-methylpropyl)carbamate?
The InChIKey is WLPPCVDYJKFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,14-3)10-15-12(16)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3,(H,15,16).
What are the key properties of benzyl N-(2-isocyano-2-methylpropyl)carbamate?
benzyl N-(2-isocyano-2-methylpropyl)carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-isocyano-2-methylpropyl)carbamate is sourced from PubChem (CID 66524050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).