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

C14H18N2O4 — CID 117445984

IUPACtert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-11-7-10(8-15-9-17)5-6-12(11)19-4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyCZAGKKBOCCMSDL-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.88
Rot. Bonds4

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

tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate (PubChem CID 117445984) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
PubChem CID117445984
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nametert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-11-7-10(8-15-9-17)5-6-12(11)19-4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyCZAGKKBOCCMSDL-UHFFFAOYSA-N
XLogP2.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate (CID 117445984) is tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate is COc1ccc(CN=C=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate?
The InChIKey is CZAGKKBOCCMSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-11-7-10(8-15-9-17)5-6-12(11)19-4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate?
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate is sourced from PubChem (CID 117445984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).