tert-butyl N-benzoyl-N-(chloroamino)carbamate

C12H15ClN2O3 — CID 86607133

IUPACtert-butyl N-benzoyl-N-(chloroamino)carbamate
SMILESCC(C)(C)OC(=O)N(NCl)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)15(14-13)10(16)9-7-5-4-6-8-9/h4-8,14H,1-3H3
InChIKeyIZIQFESBSDHONG-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl N-benzoyl-N-(chloroamino)carbamate

tert-butyl N-benzoyl-N-(chloroamino)carbamate (PubChem CID 86607133) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is tert-butyl N-benzoyl-N-(chloroamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzoyl-N-(chloroamino)carbamate
PubChem CID86607133
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nametert-butyl N-benzoyl-N-(chloroamino)carbamate
SMILESCC(C)(C)OC(=O)N(NCl)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)15(14-13)10(16)9-7-5-4-6-8-9/h4-8,14H,1-3H3
InChIKeyIZIQFESBSDHONG-UHFFFAOYSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N-benzoyl-N-[tert-butyl(dimethyl)silyl]oxycarbamate
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tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70354306
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
CID 162139404
CID 162139404
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
CID 66986668
methyl N-amino-N-benzoylcarbamate
CID 69339963
tert-butyl N-benzyl-N-(bromomethyl)carbamate
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benzoic acid;tert-butyl acetate
CID 143820890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzoyl-N-(chloroamino)carbamate?
The IUPAC name of tert-butyl N-benzoyl-N-(chloroamino)carbamate (CID 86607133) is tert-butyl N-benzoyl-N-(chloroamino)carbamate.
What is the SMILES notation for tert-butyl N-benzoyl-N-(chloroamino)carbamate?
The canonical SMILES for tert-butyl N-benzoyl-N-(chloroamino)carbamate is CC(C)(C)OC(=O)N(NCl)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-benzoyl-N-(chloroamino)carbamate?
The InChIKey is IZIQFESBSDHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)15(14-13)10(16)9-7-5-4-6-8-9/h4-8,14H,1-3H3.
What are the key properties of tert-butyl N-benzoyl-N-(chloroamino)carbamate?
tert-butyl N-benzoyl-N-(chloroamino)carbamate has a molecular weight of 270.72 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzoyl-N-(chloroamino)carbamate is sourced from PubChem (CID 86607133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).