(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide

C14H15ClN2O3 — CID 98449789

IUPAC(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
SMILESCOC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m0/s1
InChIKeyUNWNJMCNLVDBHQ-JOYOIKCWSA-N
MW294.74 g/mol
LogP1.81
Rot. Bonds6

About (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide

(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide (PubChem CID 98449789) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
PubChem CID98449789
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
SMILESCOC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m0/s1
InChIKeyUNWNJMCNLVDBHQ-JOYOIKCWSA-N
XLogP1.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
CID 98449834
4-chloro-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl]benzamide
CID 40897930
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
CID 91500631
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
4-chloro-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-4-oxobutyl]benzamide
CID 30481575
4-chloro-N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]benzamide
CID 18161035
2-[(4-chlorophenyl)methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 60684118
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide (CID 98449789) is (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide is COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide?
The InChIKey is UNWNJMCNLVDBHQ-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m0/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide?
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide has a molecular weight of 294.74 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide is sourced from PubChem (CID 98449789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).