tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate

C14H19ClN2O3 — CID 90645490

IUPACtert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)16-17(12(18)9-15)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19)
InChIKeyFDQSNXYKBUKDLR-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate

tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate (PubChem CID 90645490) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate
PubChem CID90645490
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nametert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)16-17(12(18)9-15)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19)
InChIKeyFDQSNXYKBUKDLR-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate (CID 90645490) is tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate?
The InChIKey is FDQSNXYKBUKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)16-17(12(18)9-15)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate?
tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate has a molecular weight of 298.77 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate is sourced from PubChem (CID 90645490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).