(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid

C22H23NO6 — CID 22872181

IUPAC(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid
SMILESCOc1ccc([C@@]2(C(=O)O)C[C@@H](c3ccc4c(c3)OCO4)CN(C(C)=O)C2)cc1
InChIInChI=1S/C22H23NO6/c1-14(24)23-11-16(15-3-8-19-20(9-15)29-13-28-19)10-22(12-23,21(25)26)17-4-6-18(27-2)7-5-17/h3-9,16H,10-13H2,1-2H3,(H,25,26)/t16-,22-/m1/s1
InChIKeyVGQBSEDPGCLIJW-OPAMFIHVSA-N
MW397.43 g/mol
LogP2.78
Rot. Bonds4

About (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid

(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid (PubChem CID 22872181) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid
PubChem CID22872181
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid
SMILESCOc1ccc([C@@]2(C(=O)O)C[C@@H](c3ccc4c(c3)OCO4)CN(C(C)=O)C2)cc1
InChIInChI=1S/C22H23NO6/c1-14(24)23-11-16(15-3-8-19-20(9-15)29-13-28-19)10-22(12-23,21(25)26)17-4-6-18(27-2)7-5-17/h3-9,16H,10-13H2,1-2H3,(H,25,26)/t16-,22-/m1/s1
InChIKeyVGQBSEDPGCLIJW-OPAMFIHVSA-N
XLogP2.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
CID 22872191
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 18417488
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid (CID 22872181) is (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid is COc1ccc([C@@]2(C(=O)O)C[C@@H](c3ccc4c(c3)OCO4)CN(C(C)=O)C2)cc1.
What is the InChIKey of (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The InChIKey is VGQBSEDPGCLIJW-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(24)23-11-16(15-3-8-19-20(9-15)29-13-28-19)10-22(12-23,21(25)26)17-4-6-18(27-2)7-5-17/h3-9,16H,10-13H2,1-2H3,(H,25,26)/t16-,22-/m1/s1.
What are the key properties of (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid?
(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 22872181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).