tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate

C14H18N2O3 — CID 117114762

IUPACtert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
SMILESCc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-10-5-6-11(8-15-9-17)7-12(10)16-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyVODKKKOJAZGUAH-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate

tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate (PubChem CID 117114762) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
PubChem CID117114762
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
SMILESCc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-10-5-6-11(8-15-9-17)7-12(10)16-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyVODKKKOJAZGUAH-UHFFFAOYSA-N
XLogP3.18
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
CID 10850230
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
CID 22981316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate (CID 117114762) is tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate is Cc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate?
The InChIKey is VODKKKOJAZGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-5-6-11(8-15-9-17)7-12(10)16-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate?
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate is sourced from PubChem (CID 117114762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).