(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid

C19H27NO5 — CID 162633984

IUPAC(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2OC)CC[C@@H]1O
InChIInChI=1S/C19H27NO5/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-14-6-4-5-7-15(14)25-2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyQHWFKZFGRGLEQG-QFBILLFUSA-N
MW349.43 g/mol
LogP2.09
Rot. Bonds7

About (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 162633984) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID162633984
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2OC)CC[C@@H]1O
InChIInChI=1S/C19H27NO5/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-14-6-4-5-7-15(14)25-2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyQHWFKZFGRGLEQG-QFBILLFUSA-N
XLogP2.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163318634
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid (CID 162633984) is (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2OC)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is QHWFKZFGRGLEQG-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-14-6-4-5-7-15(14)25-2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162633984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).