(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid

C19H29NO5 — CID 163304896

IUPAC(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2ccc(OC)c(COC)c2)CC[C@@H]1O
InChIInChI=1S/C19H29NO5/c1-4-8-19(18(22)23)13-20(9-7-17(19)21)11-14-5-6-16(25-3)15(10-14)12-24-2/h5-6,10,17,21H,4,7-9,11-13H2,1-3H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyJIZMHARTMKHIKG-PKOBYXMFSA-N
MW351.44 g/mol
LogP2.28
Rot. Bonds8

About (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163304896) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163304896
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2ccc(OC)c(COC)c2)CC[C@@H]1O
InChIInChI=1S/C19H29NO5/c1-4-8-19(18(22)23)13-20(9-7-17(19)21)11-14-5-6-16(25-3)15(10-14)12-24-2/h5-6,10,17,21H,4,7-9,11-13H2,1-3H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyJIZMHARTMKHIKG-PKOBYXMFSA-N
XLogP2.28
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 163305038
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163313997
formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 171316568
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 163304896) is (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2ccc(OC)c(COC)c2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is JIZMHARTMKHIKG-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H29NO5/c1-4-8-19(18(22)23)13-20(9-7-17(19)21)11-14-5-6-16(25-3)15(10-14)12-24-2/h5-6,10,17,21H,4,7-9,11-13H2,1-3H3,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 351.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163304896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).