(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid

C21H21F2NO5 — CID 135112366

IUPAC(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C[C@H]1O
InChIInChI=1S/C21H21F2NO5/c22-21(23)28-16-7-6-15(10-17(16)29-21)12-24-9-8-20(19(26)27,18(25)13-24)11-14-4-2-1-3-5-14/h1-7,10,18,25H,8-9,11-13H2,(H,26,27)/t18-,20-/m1/s1
InChIKeyCQOILQABBUODLM-UYAOXDASSA-N
MW405.40 g/mol
LogP2.89
Rot. Bonds5

About (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135112366) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135112366
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C[C@H]1O
InChIInChI=1S/C21H21F2NO5/c22-21(23)28-16-7-6-15(10-17(16)29-21)12-24-9-8-20(19(26)27,18(25)13-24)11-14-4-2-1-3-5-14/h1-7,10,18,25H,8-9,11-13H2,(H,26,27)/t18-,20-/m1/s1
InChIKeyCQOILQABBUODLM-UYAOXDASSA-N
XLogP2.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
CID 135107704
(3R,4S)-4-benzyl-3-hydroxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-4-carboxylic acid
CID 135112538
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113654
(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 171321422
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135112366) is (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is CQOILQABBUODLM-UYAOXDASSA-N. The full InChI is InChI=1S/C21H21F2NO5/c22-21(23)28-16-7-6-15(10-17(16)29-21)12-24-9-8-20(19(26)27,18(25)13-24)11-14-4-2-1-3-5-14/h1-7,10,18,25H,8-9,11-13H2,(H,26,27)/t18-,20-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135112366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).