[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate

C12H14ClNO3 — CID 2503816

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8(2)14-11(15)7-17-12(16)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyYLYKZVIBIQVKSL-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.02
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate (PubChem CID 2503816) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
PubChem CID2503816
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8(2)14-11(15)7-17-12(16)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyYLYKZVIBIQVKSL-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
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[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
3-chloro-N-propan-2-ylbenzamide
CID 669184
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 9067673
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
CID 9014463
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2121282

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate (CID 2503816) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate is CC(C)NC(=O)COC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate?
The InChIKey is YLYKZVIBIQVKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(2)14-11(15)7-17-12(16)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate has a molecular weight of 255.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate is sourced from PubChem (CID 2503816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).