(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid

C20H23NO5 — CID 156583918

IUPAC(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc2cccc(C(=O)N3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)c2o1
InChIInChI=1S/C20H23NO5/c1-12-9-14-3-2-4-15(17(14)26-12)18(23)21-8-7-16(22)20(11-21,19(24)25)10-13-5-6-13/h2-4,9,13,16,22H,5-8,10-11H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyABGSZHOUBSNLKQ-OXQOHEQNSA-N
MW357.41 g/mol
LogP2.82
Rot. Bonds4

About (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid (PubChem CID 156583918) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
PubChem CID156583918
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc2cccc(C(=O)N3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)c2o1
InChIInChI=1S/C20H23NO5/c1-12-9-14-3-2-4-15(17(14)26-12)18(23)21-8-7-16(22)20(11-21,19(24)25)10-13-5-6-13/h2-4,9,13,16,22H,5-8,10-11H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyABGSZHOUBSNLKQ-OXQOHEQNSA-N
XLogP2.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 155915373
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(2-methyl-1-benzofuran-7-yl)-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70720889
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(6-methoxy-4-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165427738
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56892046
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid (CID 156583918) is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid is Cc1cc2cccc(C(=O)N3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)c2o1.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ABGSZHOUBSNLKQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-9-14-3-2-4-15(17(14)26-12)18(23)21-8-7-16(22)20(11-21,19(24)25)10-13-5-6-13/h2-4,9,13,16,22H,5-8,10-11H2,1H3,(H,24,25)/t16-,20-/m1/s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid?
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 156583918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).