[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate

C18H18ClNO3 — CID 7980174

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-7-9-14(10-8-12)18(22)23-11-17(21)20-13(2)15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyYASKUUIVBQHKLY-CYBMUJFWSA-N
MW331.80 g/mol
LogP3.68
Rot. Bonds5

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 7980174) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
PubChem CID7980174
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-7-9-14(10-8-12)18(22)23-11-17(21)20-13(2)15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyYASKUUIVBQHKLY-CYBMUJFWSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209540
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654378
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate (CID 7980174) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is YASKUUIVBQHKLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-7-9-14(10-8-12)18(22)23-11-17(21)20-13(2)15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 331.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 7980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).