(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C19H18N2O3 — CID 164639696

IUPAC(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc3occc3c2)C[C@@H]1c1ccccn1
InChIInChI=1S/C19H18N2O3/c22-19(23)16-12-21(11-15(16)17-3-1-2-7-20-17)10-13-4-5-18-14(9-13)6-8-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyIUYBCENJXWTHNZ-HOTGVXAUSA-N
MW322.36 g/mol
LogP3.13
Rot. Bonds4

About (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 164639696) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID164639696
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc3occc3c2)C[C@@H]1c1ccccn1
InChIInChI=1S/C19H18N2O3/c22-19(23)16-12-21(11-15(16)17-3-1-2-7-20-17)10-13-4-5-18-14(9-13)6-8-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyIUYBCENJXWTHNZ-HOTGVXAUSA-N
XLogP3.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112601
(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
CID 122125043
(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70711829
1-methyl-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 82395989
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92584655
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457313
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 164639696) is (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccc3occc3c2)C[C@@H]1c1ccccn1.
What is the InChIKey of (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IUYBCENJXWTHNZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19(23)16-12-21(11-15(16)17-3-1-2-7-20-17)10-13-4-5-18-14(9-13)6-8-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164639696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).