tert-butyl N-benzyl-N-formylcarbamate

C13H17NO3 — CID 53419906

IUPACtert-butyl N-benzyl-N-formylcarbamate
SMILESCC(C)(C)OC(=O)N(C=O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(10-15)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyKVSDBXRMJMYSEL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.58
Rot. Bonds3

About tert-butyl N-benzyl-N-formylcarbamate

tert-butyl N-benzyl-N-formylcarbamate (PubChem CID 53419906) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-formylcarbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-formylcarbamate
PubChem CID53419906
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl N-benzyl-N-formylcarbamate
SMILESCC(C)(C)OC(=O)N(C=O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(10-15)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyKVSDBXRMJMYSEL-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
CID 145044979
tert-butyl N-benzyl-N-(4,4-dimethylpenta-1,2-dienyl)carbamate
CID 135024084
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-formylcarbamate?
The IUPAC name of tert-butyl N-benzyl-N-formylcarbamate (CID 53419906) is tert-butyl N-benzyl-N-formylcarbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-formylcarbamate?
The canonical SMILES for tert-butyl N-benzyl-N-formylcarbamate is CC(C)(C)OC(=O)N(C=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-formylcarbamate?
The InChIKey is KVSDBXRMJMYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(10-15)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-formylcarbamate?
tert-butyl N-benzyl-N-formylcarbamate has a molecular weight of 235.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-formylcarbamate is sourced from PubChem (CID 53419906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).