[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H19ClN2O3 — CID 8511113

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-10-6-5-7-14(8-10)21-17(22)13(4)24-18(23)15-11(2)9-12(3)20-16(15)19/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyPCGLQOKJAGFHAJ-ZDUSSCGKSA-N
MW346.81 g/mol
LogP3.84
Rot. Bonds4

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511113) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511113
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-10-6-5-7-14(8-10)21-17(22)13(4)24-18(23)15-11(2)9-12(3)20-16(15)19/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyPCGLQOKJAGFHAJ-ZDUSSCGKSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510730
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511328
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510927
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511113) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is PCGLQOKJAGFHAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-10-6-5-7-14(8-10)21-17(22)13(4)24-18(23)15-11(2)9-12(3)20-16(15)19/h5-9,13H,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).