(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid

C18H28N2O4 — CID 163308974

IUPAC(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)ccn1
InChIInChI=1S/C18H28N2O4/c1-13(2)4-7-18(17(22)23)12-20(9-6-15(18)21)11-14-5-8-19-16(10-14)24-3/h5,8,10,13,15,21H,4,6-7,9,11-12H2,1-3H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyWIEPPDDCWJFWTB-CRAIPNDOSA-N
MW336.43 g/mol
LogP2.16
Rot. Bonds7

About (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163308974) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163308974
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)ccn1
InChIInChI=1S/C18H28N2O4/c1-13(2)4-7-18(17(22)23)12-20(9-6-15(18)21)11-14-5-8-19-16(10-14)24-3/h5,8,10,13,15,21H,4,6-7,9,11-12H2,1-3H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyWIEPPDDCWJFWTB-CRAIPNDOSA-N
XLogP2.16
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332
(3R,4R)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164695836
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163305251
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318602
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 163316724
(3S,4S)-1-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 163309012
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-pyridin-2-ylpiperidine-3-carboxylic acid
CID 163308681
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163308974) is (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid is COc1cc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)ccn1.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is WIEPPDDCWJFWTB-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13(2)4-7-18(17(22)23)12-20(9-6-15(18)21)11-14-5-8-19-16(10-14)24-3/h5,8,10,13,15,21H,4,6-7,9,11-12H2,1-3H3,(H,22,23)/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163308974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).