[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate

C16H22N2O3 — CID 7477427

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccccn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O3/c1-12(21-16(20)14-9-5-6-10-17-14)15(19)18-11-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyNDZMYMSIXUWFJU-LBPRGKRZSA-N
MW290.36 g/mol
LogP2.32
Rot. Bonds5

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate (PubChem CID 7477427) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
PubChem CID7477427
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccccn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O3/c1-12(21-16(20)14-9-5-6-10-17-14)15(19)18-11-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyNDZMYMSIXUWFJU-LBPRGKRZSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 37289545
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226279
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790287
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802873
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477368
(2S)-N-(cyclohexylmethyl)-2-hydroxy-3-pyridin-2-ylpropanamide
CID 70412443
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
N-(cyclohexylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4030737
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7776044
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477255
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate (CID 7477427) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate is C[C@H](OC(=O)c1ccccn1)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate?
The InChIKey is NDZMYMSIXUWFJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(21-16(20)14-9-5-6-10-17-14)15(19)18-11-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 7477427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).