1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

C24H27NO6 — CID 9138938

IUPAC1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)Oc2ccc3c(c2)OCO3)[C@@H]1c1ccccc1OC
InChIInChI=1S/C24H27NO6/c1-3-4-13-25-22(26)12-10-18(23(25)17-7-5-6-8-19(17)28-2)24(27)31-16-9-11-20-21(14-16)30-15-29-20/h5-9,11,14,18,23H,3-4,10,12-13,15H2,1-2H3/t18-,23-/m0/s1
InChIKeyKPSMISWRIXFDOL-MBSDFSHPSA-N
MW425.48 g/mol
LogP4.11
Rot. Bonds7

About 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 9138938) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID9138938
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)Oc2ccc3c(c2)OCO3)[C@@H]1c1ccccc1OC
InChIInChI=1S/C24H27NO6/c1-3-4-13-25-22(26)12-10-18(23(25)17-7-5-6-8-19(17)28-2)24(27)31-16-9-11-20-21(14-16)30-15-29-20/h5-9,11,14,18,23H,3-4,10,12-13,15H2,1-2H3/t18-,23-/m0/s1
InChIKeyKPSMISWRIXFDOL-MBSDFSHPSA-N
XLogP4.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (CID 9138938) is 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is CCCCN1C(=O)CC[C@H](C(=O)Oc2ccc3c(c2)OCO3)[C@@H]1c1ccccc1OC.
What is the InChIKey of 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is KPSMISWRIXFDOL-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-4-13-25-22(26)12-10-18(23(25)17-7-5-6-8-19(17)28-2)24(27)31-16-9-11-20-21(14-16)30-15-29-20/h5-9,11,14,18,23H,3-4,10,12-13,15H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 9138938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).