methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate

C11H12N2O3 — CID 97416726

IUPACmethyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cccnc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)9-8(6-13-10(9)14)7-3-2-4-12-5-7/h2-5,8-9H,6H2,1H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyRKOMKRRLRZFXSP-BDAKNGLRSA-N
MW220.23 g/mol
LogP0.08
Rot. Bonds2

About methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate

methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate (PubChem CID 97416726) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
PubChem CID97416726
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cccnc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)9-8(6-13-10(9)14)7-3-2-4-12-5-7/h2-5,8-9H,6H2,1H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyRKOMKRRLRZFXSP-BDAKNGLRSA-N
XLogP0.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate (CID 97416726) is methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@@H]1c1cccnc1.
What is the InChIKey of methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The InChIKey is RKOMKRRLRZFXSP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11(15)9-8(6-13-10(9)14)7-3-2-4-12-5-7/h2-5,8-9H,6H2,1H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).