1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid

C19H25NO5 — CID 133113844

IUPAC1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C[C@@H]2CC[C@H](Cc3ccc4c(c3)OCO4)O2)CC1
InChIInChI=1S/C19H25NO5/c21-19(22)14-5-7-20(8-6-14)11-16-3-2-15(25-16)9-13-1-4-17-18(10-13)24-12-23-17/h1,4,10,14-16H,2-3,5-9,11-12H2,(H,21,22)/t15-,16+/m1/s1
InChIKeyURTDLOWDIHDCAL-CVEARBPZSA-N
MW347.41 g/mol
LogP2.30
Rot. Bonds5

About 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid

1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 133113844) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID133113844
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C[C@@H]2CC[C@H](Cc3ccc4c(c3)OCO4)O2)CC1
InChIInChI=1S/C19H25NO5/c21-19(22)14-5-7-20(8-6-14)11-16-3-2-15(25-16)9-13-1-4-17-18(10-13)24-12-23-17/h1,4,10,14-16H,2-3,5-9,11-12H2,(H,21,22)/t15-,16+/m1/s1
InChIKeyURTDLOWDIHDCAL-CVEARBPZSA-N
XLogP2.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[[(2R,5S)-5-[(6-methoxy-3-pyridinyl)methyl]oxolan-2-yl]methyl]piperidine-4-carboxylic acid
CID 56907445
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid
CID 23369532
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 66365126
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid (CID 133113844) is 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C[C@@H]2CC[C@H](Cc3ccc4c(c3)OCO4)O2)CC1.
What is the InChIKey of 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is URTDLOWDIHDCAL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25NO5/c21-19(22)14-5-7-20(8-6-14)11-16-3-2-15(25-16)9-13-1-4-17-18(10-13)24-12-23-17/h1,4,10,14-16H,2-3,5-9,11-12H2,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid?
1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 133113844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).