tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate

C15H20N2O4 — CID 177120836

IUPACtert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate
SMILES[C-]#[N+]c1c(OC)cc(N(C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(18)17(5)10-8-11(19-6)13(16-4)12(9-10)20-7/h8-9H,1-3,5-7H3
InChIKeyKDDXIJVURDLMOR-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate

tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 177120836) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate
PubChem CID177120836
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nametert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate
SMILES[C-]#[N+]c1c(OC)cc(N(C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(18)17(5)10-8-11(19-6)13(16-4)12(9-10)20-7/h8-9H,1-3,5-7H3
InChIKeyKDDXIJVURDLMOR-UHFFFAOYSA-N
XLogP3.63
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate 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

3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
tert-butyl N-[4-(2-hydroxyethyl)-3,5-dimethylphenyl]-N-methylcarbamate
CID 118480309
tert-butyl N-(6-amino-3-methoxy-2-pyridinyl)-N-methylcarbamate
CID 90054827
tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
CID 58925806
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-methyl-N-[3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbamate
CID 160630611
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 123401261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate (CID 177120836) is tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate is [C-]#[N+]c1c(OC)cc(N(C)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate?
The InChIKey is KDDXIJVURDLMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(18)17(5)10-8-11(19-6)13(16-4)12(9-10)20-7/h8-9H,1-3,5-7H3.
What are the key properties of tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate?
tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 292.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 177120836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).