tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate

C13H17ClN2O3 — CID 14349632

IUPACtert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate
SMILESCN(C(=O)Cl)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(18)15-9-5-7-10(8-6-9)16(4)11(14)17/h5-8H,1-4H3,(H,15,18)
InChIKeyOSZSPEWHSNCABC-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate

tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate (PubChem CID 14349632) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate
PubChem CID14349632
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Nametert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate
SMILESCN(C(=O)Cl)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(18)15-9-5-7-10(8-6-9)16(4)11(14)17/h5-8H,1-4H3,(H,15,18)
InChIKeyOSZSPEWHSNCABC-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate (CID 14349632) is tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate is CN(C(=O)Cl)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate?
The InChIKey is OSZSPEWHSNCABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(18)15-9-5-7-10(8-6-9)16(4)11(14)17/h5-8H,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate?
tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate has a molecular weight of 284.74 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate is sourced from PubChem (CID 14349632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).