(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid

C21H31NO4 — CID 135103190

IUPAC(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1OCCN1CC[C@@H](O)[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C21H31NO4/c1-15(2)17-5-3-4-6-18(17)26-12-11-22-10-9-19(23)21(14-22,20(24)25)13-16-7-8-16/h3-6,15-16,19,23H,7-14H2,1-2H3,(H,24,25)/t19-,21+/m1/s1
InChIKeyGEPMHZAQVCIUCV-CTNGQTDRSA-N
MW361.48 g/mol
LogP3.13
Rot. Bonds8

About (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 135103190) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID135103190
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1OCCN1CC[C@@H](O)[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C21H31NO4/c1-15(2)17-5-3-4-6-18(17)26-12-11-22-10-9-19(23)21(14-22,20(24)25)13-16-7-8-16/h3-6,15-16,19,23H,7-14H2,1-2H3,(H,24,25)/t19-,21+/m1/s1
InChIKeyGEPMHZAQVCIUCV-CTNGQTDRSA-N
XLogP3.13
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155911297
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
CID 2922789
1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 71462066
4-methyl-1-[2-[2-(2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 40573611
(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
CID 135105236
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid (CID 135103190) is (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1OCCN1CC[C@@H](O)[C@@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is GEPMHZAQVCIUCV-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(2)17-5-3-4-6-18(17)26-12-11-22-10-9-19(23)21(14-22,20(24)25)13-16-7-8-16/h3-6,15-16,19,23H,7-14H2,1-2H3,(H,24,25)/t19-,21+/m1/s1.
What are the key properties of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135103190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).