[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate

C19H16ClNO4 — CID 9014368

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C19H16ClNO4/c1-12(17-10-13-5-2-3-8-16(13)25-17)21-18(22)11-24-19(23)14-6-4-7-15(20)9-14/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyMLXFMPWBUNUEBQ-LBPRGKRZSA-N
MW357.79 g/mol
LogP4.12
Rot. Bonds5

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 9014368) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID9014368
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C19H16ClNO4/c1-12(17-10-13-5-2-3-8-16(13)25-17)21-18(22)11-24-19(23)14-6-4-7-15(20)9-14/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyMLXFMPWBUNUEBQ-LBPRGKRZSA-N
XLogP4.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290575
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286406
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(3-chlorophenoxy)acetamide
CID 9013193
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628323
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 9492350
2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 18268262
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 8578495

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate (CID 9014368) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate is C[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is MLXFMPWBUNUEBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-12(17-10-13-5-2-3-8-16(13)25-17)21-18(22)11-24-19(23)14-6-4-7-15(20)9-14/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 357.79 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 9014368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).