[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate

C19H18N2O5 — CID 8509519

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C19H18N2O5/c1-12(18(22)21-15-6-4-5-13(7-15)11-20)26-19(23)14-8-16(24-2)10-17(9-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyWNSFTCFUUOJPGH-LBPRGKRZSA-N
MW354.36 g/mol
LogP2.76
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate (PubChem CID 8509519) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
PubChem CID8509519
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C19H18N2O5/c1-12(18(22)21-15-6-4-5-13(7-15)11-20)26-19(23)14-8-16(24-2)10-17(9-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyWNSFTCFUUOJPGH-LBPRGKRZSA-N
XLogP2.76
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate (CID 8509519) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The InChIKey is WNSFTCFUUOJPGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(18(22)21-15-6-4-5-13(7-15)11-20)26-19(23)14-8-16(24-2)10-17(9-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8509519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).