tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate

C15H21ClN2O3 — CID 9032052

IUPACtert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-10-6-9-13(19)18-12-8-5-4-7-11(12)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyIFFCGLICGFBZHW-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate

tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate (PubChem CID 9032052) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
PubChem CID9032052
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-10-6-9-13(19)18-12-8-5-4-7-11(12)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyIFFCGLICGFBZHW-UHFFFAOYSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate (CID 9032052) is tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate?
The InChIKey is IFFCGLICGFBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-10-6-9-13(19)18-12-8-5-4-7-11(12)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate?
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate is sourced from PubChem (CID 9032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).