tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate

C14H18N2O2 — CID 22981316

IUPACtert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
SMILES[C-]#[N+]Cc1ccc(NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H18N2O2/c1-10-8-11(9-15-5)6-7-12(10)16-13(17)18-14(2,3)4/h6-8H,9H2,1-4H3,(H,16,17)
InChIKeyUQZHMVTZHAOHCR-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate

tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate (PubChem CID 22981316) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
PubChem CID22981316
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
SMILES[C-]#[N+]Cc1ccc(NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H18N2O2/c1-10-8-11(9-15-5)6-7-12(10)16-13(17)18-14(2,3)4/h6-8H,9H2,1-4H3,(H,16,17)
InChIKeyUQZHMVTZHAOHCR-UHFFFAOYSA-N
XLogP3.76
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.76
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

tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate (CID 22981316) is tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate is [C-]#[N+]Cc1ccc(NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate?
The InChIKey is UQZHMVTZHAOHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-8-11(9-15-5)6-7-12(10)16-13(17)18-14(2,3)4/h6-8H,9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate?
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate is sourced from PubChem (CID 22981316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).