[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate

C17H23ClN2O3 — CID 1431901

IUPAC[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(C)[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)15(16(21)20-13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)19-10-12/h8-11,13,15H,3-7H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyMSKROYPTTQIWLA-HNNXBMFYSA-N
MW338.84 g/mol
LogP3.37
Rot. Bonds5

About [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate

[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 1431901) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID1431901
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(C)[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)15(16(21)20-13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)19-10-12/h8-11,13,15H,3-7H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyMSKROYPTTQIWLA-HNNXBMFYSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.37
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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
CID 7407633
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 42900709
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220263
[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220362
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470115
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
CID 60715692
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate (CID 1431901) is [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate is CC(C)[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is MSKROYPTTQIWLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(2)15(16(21)20-13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)19-10-12/h8-11,13,15H,3-7H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 1431901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).