(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid

C19H19F2NO3 — CID 58083399

IUPAC(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)CC[C@]1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2NO3/c20-16-7-6-14(10-17(16)21)19(25)8-9-22(12-15(19)18(23)24)11-13-4-2-1-3-5-13/h1-7,10,15,25H,8-9,11-12H2,(H,23,24)/t15-,19+/m1/s1
InChIKeySAKDSJIOAWKJAX-BEFAXECRSA-N
MW347.36 g/mol
LogP2.76
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 58083399) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID58083399
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)CC[C@]1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2NO3/c20-16-7-6-14(10-17(16)21)19(25)8-9-22(12-15(19)18(23)24)11-13-4-2-1-3-5-13/h1-7,10,15,25H,8-9,11-12H2,(H,23,24)/t15-,19+/m1/s1
InChIKeySAKDSJIOAWKJAX-BEFAXECRSA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 90910968
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
1-benzyl-3-methyl-4-(3-methylphenyl)piperidin-4-ol
CID 19095619
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
[(3S,4R)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 25346369
[(3S,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 1278627
[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 7792256
[(3R,4R)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 7792252

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid (CID 58083399) is (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccccc2)CC[C@]1(O)c1ccc(F)c(F)c1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is SAKDSJIOAWKJAX-BEFAXECRSA-N. The full InChI is InChI=1S/C19H19F2NO3/c20-16-7-6-14(10-17(16)21)19(25)8-9-22(12-15(19)18(23)24)11-13-4-2-1-3-5-13/h1-7,10,15,25H,8-9,11-12H2,(H,23,24)/t15-,19+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 58083399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).