(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid

C18H25NO6 — CID 163305038

IUPAC(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc3c(cc2OC)OCO3)CC[C@@H]1O
InChIInChI=1S/C18H25NO6/c1-3-5-18(17(21)22)10-19(6-4-16(18)20)9-12-7-14-15(25-11-24-14)8-13(12)23-2/h7-8,16,20H,3-6,9-11H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyXJYDFFORABXRKI-FUHWJXTLSA-N
MW351.40 g/mol
LogP1.86
Rot. Bonds6

About (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163305038) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163305038
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc3c(cc2OC)OCO3)CC[C@@H]1O
InChIInChI=1S/C18H25NO6/c1-3-5-18(17(21)22)10-19(6-4-16(18)20)9-12-7-14-15(25-11-24-14)8-13(12)23-2/h7-8,16,20H,3-6,9-11H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyXJYDFFORABXRKI-FUHWJXTLSA-N
XLogP1.86
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
(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,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163313997
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 97132227
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 163305038) is (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2cc3c(cc2OC)OCO3)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is XJYDFFORABXRKI-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-5-18(17(21)22)10-19(6-4-16(18)20)9-12-7-14-15(25-11-24-14)8-13(12)23-2/h7-8,16,20H,3-6,9-11H2,1-2H3,(H,21,22)/t16-,18+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163305038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).