(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C16H18N2O3 — CID 70763605

IUPAC(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)o1
InChIInChI=1S/C16H18N2O3/c1-11-5-6-12(21-11)8-18-9-13(14(10-18)16(19)20)15-4-2-3-7-17-15/h2-7,13-14H,8-10H2,1H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyDCTJXJAPUFQFNY-ZIAGYGMSSA-N
MW286.33 g/mol
LogP2.28
Rot. Bonds4

About (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70763605) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70763605
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)o1
InChIInChI=1S/C16H18N2O3/c1-11-5-6-12(21-11)8-18-9-13(14(10-18)16(19)20)15-4-2-3-7-17-15/h2-7,13-14H,8-10H2,1H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyDCTJXJAPUFQFNY-ZIAGYGMSSA-N
XLogP2.28
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70763605) is (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)o1.
What is the InChIKey of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DCTJXJAPUFQFNY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-6-12(21-11)8-18-9-13(14(10-18)16(19)20)15-4-2-3-7-17-15/h2-7,13-14H,8-10H2,1H3,(H,19,20)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70763605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).