(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid

C22H28N2O6 — CID 163341431

IUPAC(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid
SMILESCc1ccc(-c2cc(CN3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)on2)cc1.O=CO
InChIInChI=1S/C21H26N2O4.CH2O2/c1-14-2-6-16(7-3-14)18-10-17(27-22-18)12-23-9-8-19(24)21(13-23,20(25)26)11-15-4-5-15;2-1-3/h2-3,6-7,10,15,19,24H,4-5,8-9,11-13H2,1H3,(H,25,26);1H,(H,2,3)/t19-,21-;/m1./s1
InChIKeyISYXNGOLKOWXLO-GNGUGDOWSA-N
MW416.47 g/mol
LogP2.79
Rot. Bonds6

About (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid (PubChem CID 163341431) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid
PubChem CID163341431
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid
SMILESCc1ccc(-c2cc(CN3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)on2)cc1.O=CO
InChIInChI=1S/C21H26N2O4.CH2O2/c1-14-2-6-16(7-3-14)18-10-17(27-22-18)12-23-9-8-19(24)21(13-23,20(25)26)11-15-4-5-15;2-1-3/h2-3,6-7,10,15,19,24H,4-5,8-9,11-13H2,1H3,(H,25,26);1H,(H,2,3)/t19-,21-;/m1./s1
InChIKeyISYXNGOLKOWXLO-GNGUGDOWSA-N
XLogP2.79
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 163315573
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155911297
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164690019
(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 155919400
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 134714638
3-methyl-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56898795
[3-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 120771845
1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 119906674

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid (CID 163341431) is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid is Cc1ccc(-c2cc(CN3CC[C@@H](O)[C@](CC4CC4)(C(=O)O)C3)on2)cc1.O=CO.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid?
The InChIKey is ISYXNGOLKOWXLO-GNGUGDOWSA-N. The full InChI is InChI=1S/C21H26N2O4.CH2O2/c1-14-2-6-16(7-3-14)18-10-17(27-22-18)12-23-9-8-19(24)21(13-23,20(25)26)11-15-4-5-15;2-1-3/h2-3,6-7,10,15,19,24H,4-5,8-9,11-13H2,1H3,(H,25,26);1H,(H,2,3)/t19-,21-;/m1./s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid?
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid has a molecular weight of 416.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 163341431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).