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

C12H14ClNO3 — CID 16759000

IUPACmethyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(15)7-11(14-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,16)
InChIKeyDEEKWPYEUGAKSM-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.72
Rot. Bonds4

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

methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate (PubChem CID 16759000) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
PubChem CID16759000
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(15)7-11(14-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,16)
InChIKeyDEEKWPYEUGAKSM-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The IUPAC name of methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate (CID 16759000) is methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate.
What is the SMILES notation for methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The canonical SMILES for methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate is COC(=O)NC(CC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
The InChIKey is DEEKWPYEUGAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(15)7-11(14-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,16).
What are the key properties of methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate?
methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate has a molecular weight of 255.70 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate is sourced from PubChem (CID 16759000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).