methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate

C13H17NO4 — CID 139373575

IUPACmethyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@H]2CCC[C@H](O)C2)c1=O
InChIInChI=1S/C13H17NO4/c1-18-13(17)11-6-3-7-14(12(11)16)9-4-2-5-10(15)8-9/h3,6-7,9-10,15H,2,4-5,8H2,1H3/t9-,10-/m0/s1
InChIKeyRBBPZSKVIHHPNK-UWVGGRQHSA-N
MW251.28 g/mol
LogP1.11
Rot. Bonds2

About methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate

methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate (PubChem CID 139373575) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate
PubChem CID139373575
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@H]2CCC[C@H](O)C2)c1=O
InChIInChI=1S/C13H17NO4/c1-18-13(17)11-6-3-7-14(12(11)16)9-4-2-5-10(15)8-9/h3,6-7,9-10,15H,2,4-5,8H2,1H3/t9-,10-/m0/s1
InChIKeyRBBPZSKVIHHPNK-UWVGGRQHSA-N
XLogP1.11
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate (CID 139373575) is methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn([C@H]2CCC[C@H](O)C2)c1=O.
What is the InChIKey of methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate?
The InChIKey is RBBPZSKVIHHPNK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-13(17)11-6-3-7-14(12(11)16)9-4-2-5-10(15)8-9/h3,6-7,9-10,15H,2,4-5,8H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate?
methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 139373575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).