[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate

C12H14N2O4 — CID 56829435

IUPAC[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccncc2)CN1
InChIInChI=1S/C12H14N2O4/c1-17-12(16)10-6-9(7-14-10)18-11(15)8-2-4-13-5-3-8/h2-5,9-10,14H,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyMSYWICOGEBPRPZ-UWVGGRQHSA-N
MW250.25 g/mol
LogP0.14
Rot. Bonds3

About [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate

[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate (PubChem CID 56829435) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate
PubChem CID56829435
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccncc2)CN1
InChIInChI=1S/C12H14N2O4/c1-17-12(16)10-6-9(7-14-10)18-11(15)8-2-4-13-5-3-8/h2-5,9-10,14H,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyMSYWICOGEBPRPZ-UWVGGRQHSA-N
XLogP0.14
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate?
The IUPAC name of [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate (CID 56829435) is [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate?
The canonical SMILES for [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)c2ccncc2)CN1.
What is the InChIKey of [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate?
The InChIKey is MSYWICOGEBPRPZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-12(16)10-6-9(7-14-10)18-11(15)8-2-4-13-5-3-8/h2-5,9-10,14H,6-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate?
[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate is sourced from PubChem (CID 56829435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).