tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate

C15H20ClNO3 — CID 75305161

IUPACtert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(18)9-13(11-5-7-12(16)8-6-11)17-14(19)20-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,19)
InChIKeyFGUQWFBLGVTCPN-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate (PubChem CID 75305161) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
PubChem CID75305161
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(18)9-13(11-5-7-12(16)8-6-11)17-14(19)20-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,19)
InChIKeyFGUQWFBLGVTCPN-UHFFFAOYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate (CID 75305161) is tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate is CC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The InChIKey is FGUQWFBLGVTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(18)9-13(11-5-7-12(16)8-6-11)17-14(19)20-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate is sourced from PubChem (CID 75305161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).