(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid

C18H19N3O5 — CID 167819683

IUPAC(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1ccnc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1Cc1cccc2c1OCO2
InChIInChI=1S/C18H19N3O5/c1-20-8-7-19-17(20)15-12(18(23)24)5-6-14(22)21(15)9-11-3-2-4-13-16(11)26-10-25-13/h2-4,7-8,12,15H,5-6,9-10H2,1H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyANHFUDAGTKRGNN-WFASDCNBSA-N
MW357.37 g/mol
LogP1.71
Rot. Bonds4

About (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid

(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 167819683) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid
PubChem CID167819683
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1ccnc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1Cc1cccc2c1OCO2
InChIInChI=1S/C18H19N3O5/c1-20-8-7-19-17(20)15-12(18(23)24)5-6-14(22)21(15)9-11-3-2-4-13-16(11)26-10-25-13/h2-4,7-8,12,15H,5-6,9-10H2,1H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyANHFUDAGTKRGNN-WFASDCNBSA-N
XLogP1.71
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid (CID 167819683) is (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid is Cn1ccnc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1Cc1cccc2c1OCO2.
What is the InChIKey of (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is ANHFUDAGTKRGNN-WFASDCNBSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-20-8-7-19-17(20)15-12(18(23)24)5-6-14(22)21(15)9-11-3-2-4-13-16(11)26-10-25-13/h2-4,7-8,12,15H,5-6,9-10H2,1H3,(H,23,24)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid?
(2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 167819683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).