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

C19H28FNO4 — CID 163314360

IUPAC(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1CN1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1
InChIInChI=1S/C19H28FNO4/c1-13(2)6-8-19(18(23)24)12-21(9-7-17(19)22)11-14-4-5-15(20)10-16(14)25-3/h4-5,10,13,17,22H,6-9,11-12H2,1-3H3,(H,23,24)/t17-,19-/m1/s1
InChIKeyFPEPZUNVYXXBFZ-IEBWSBKVSA-N
MW353.43 g/mol
LogP2.91
Rot. Bonds7

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

(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163314360) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163314360
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1CN1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1
InChIInChI=1S/C19H28FNO4/c1-13(2)6-8-19(18(23)24)12-21(9-7-17(19)22)11-14-4-5-15(20)10-16(14)25-3/h4-5,10,13,17,22H,6-9,11-12H2,1-3H3,(H,23,24)/t17-,19-/m1/s1
InChIKeyFPEPZUNVYXXBFZ-IEBWSBKVSA-N
XLogP2.91
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163305251
(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163308974
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 163305038
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 163316724
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 163315933
(4R,5R)-7-[(4-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424895

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163314360) is (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is COc1cc(F)ccc1CN1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is FPEPZUNVYXXBFZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-13(2)6-8-19(18(23)24)12-21(9-7-17(19)22)11-14-4-5-15(20)10-16(14)25-3/h4-5,10,13,17,22H,6-9,11-12H2,1-3H3,(H,23,24)/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 353.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163314360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).