(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

C15H22N2O4 — CID 70706671

IUPAC(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cc(=O)c(OC)c[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-4-10-7-17(9-12(10)15(19)20)8-11-5-13(18)14(21-2)6-16-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m1/s1
InChIKeyLNTWXIISUYGMFX-ZYHUDNBSSA-N
MW294.35 g/mol
LogP1.32
Rot. Bonds6

About (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70706671) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70706671
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cc(=O)c(OC)c[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-4-10-7-17(9-12(10)15(19)20)8-11-5-13(18)14(21-2)6-16-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m1/s1
InChIKeyLNTWXIISUYGMFX-ZYHUDNBSSA-N
XLogP1.32
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (CID 70706671) is (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2cc(=O)c(OC)c[nH]2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is LNTWXIISUYGMFX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-10-7-17(9-12(10)15(19)20)8-11-5-13(18)14(21-2)6-16-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70706671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).