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

C18H25F2NO3 — CID 163305251

IUPAC(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(Cc2ccc(F)c(F)c2)CC[C@H]1O
InChIInChI=1S/C18H25F2NO3/c1-12(2)5-7-18(17(23)24)11-21(8-6-16(18)22)10-13-3-4-14(19)15(20)9-13/h3-4,9,12,16,22H,5-8,10-11H2,1-2H3,(H,23,24)/t16-,18-/m1/s1
InChIKeySKFRMNBFNOYNPX-SJLPKXTDSA-N
MW341.40 g/mol
LogP3.04
Rot. Bonds6

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

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163305251) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163305251
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(Cc2ccc(F)c(F)c2)CC[C@H]1O
InChIInChI=1S/C18H25F2NO3/c1-12(2)5-7-18(17(23)24)11-21(8-6-16(18)22)10-13-3-4-14(19)15(20)9-13/h3-4,9,12,16,22H,5-8,10-11H2,1-2H3,(H,23,24)/t16-,18-/m1/s1
InChIKeySKFRMNBFNOYNPX-SJLPKXTDSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163308974
(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
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131
(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163317333
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 163315933
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163305251) is (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(Cc2ccc(F)c(F)c2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is SKFRMNBFNOYNPX-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-12(2)5-7-18(17(23)24)11-21(8-6-16(18)22)10-13-3-4-14(19)15(20)9-13/h3-4,9,12,16,22H,5-8,10-11H2,1-2H3,(H,23,24)/t16-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163305251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).