tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate

C13H16N2O3 — CID 117373443

IUPACtert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN=C=O)c1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-11-6-4-5-10(7-11)8-14-9-16/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeySRJROSUPHFLRIL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate

tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate (PubChem CID 117373443) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
PubChem CID117373443
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nametert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN=C=O)c1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-11-6-4-5-10(7-11)8-14-9-16/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeySRJROSUPHFLRIL-UHFFFAOYSA-N
XLogP2.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.87
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'}

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Related Compounds

phenyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 71360487
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate (CID 117373443) is tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CN=C=O)c1.
What is the InChIKey of tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The InChIKey is SRJROSUPHFLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-11-6-4-5-10(7-11)8-14-9-16/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate?
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate has a molecular weight of 248.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate is sourced from PubChem (CID 117373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).