tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate

C15H20N2O3 — CID 58108870

IUPACtert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
SMILESCN(CCc1ccc(N=C=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17(4)10-9-12-5-7-13(8-6-12)16-11-18/h5-8H,9-10H2,1-4H3
InChIKeyDPKVFPVFWYJNPL-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate (PubChem CID 58108870) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
PubChem CID58108870
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
SMILESCN(CCc1ccc(N=C=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17(4)10-9-12-5-7-13(8-6-12)16-11-18/h5-8H,9-10H2,1-4H3
InChIKeyDPKVFPVFWYJNPL-UHFFFAOYSA-N
XLogP3.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
CID 58108843
tert-butyl N-[3-[4-(2-hydroxyethyl)-N-methylanilino]propyl]-N-methylcarbamate
CID 164520133
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
tert-butyl N-methyl-N-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]ethyl]carbamate
CID 58393204
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
CID 68879355
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
tert-butyl N-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122492608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate (CID 58108870) is tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate is CN(CCc1ccc(N=C=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate?
The InChIKey is DPKVFPVFWYJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17(4)10-9-12-5-7-13(8-6-12)16-11-18/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate has a molecular weight of 276.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 58108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).