tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate

C15H20ClNO3 — CID 84731009

IUPACtert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CCc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(10-18)9-8-11-6-4-5-7-13(11)16/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)
InChIKeyJTUKUTQVHYFNLJ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 84731009) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
PubChem CID84731009
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CCc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(10-18)9-8-11-6-4-5-7-13(11)16/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)
InChIKeyJTUKUTQVHYFNLJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730386
tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 84730312
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[1-(2-chlorophenyl)-2-methyl-3-oxopropan-2-yl]carbamate
CID 84731012
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate (CID 84731009) is tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CCc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is JTUKUTQVHYFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(10-18)9-8-11-6-4-5-7-13(11)16/h4-7,10,12H,8-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 84731009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).