methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate

C24H29NO5 — CID 67935836

IUPACmethyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-27-24(26)20-15-25(14-12-21(20)28-16-18-7-3-2-4-8-18)13-11-19-17-29-22-9-5-6-10-23(22)30-19/h2-10,19-21H,11-17H2,1H3/t19?,20-,21+/m1/s1
InChIKeyIGOYHAUNDGDEQZ-JUODMZLFSA-N
MW411.50 g/mol
LogP3.30
Rot. Bonds7

About methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate

methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate (PubChem CID 67935836) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate
PubChem CID67935836
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namemethyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-27-24(26)20-15-25(14-12-21(20)28-16-18-7-3-2-4-8-18)13-11-19-17-29-22-9-5-6-10-23(22)30-19/h2-10,19-21H,11-17H2,1H3/t19?,20-,21+/m1/s1
InChIKeyIGOYHAUNDGDEQZ-JUODMZLFSA-N
XLogP3.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate (CID 67935836) is methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate is COC(=O)[C@@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate?
The InChIKey is IGOYHAUNDGDEQZ-JUODMZLFSA-N. The full InChI is InChI=1S/C24H29NO5/c1-27-24(26)20-15-25(14-12-21(20)28-16-18-7-3-2-4-8-18)13-11-19-17-29-22-9-5-6-10-23(22)30-19/h2-10,19-21H,11-17H2,1H3/t19?,20-,21+/m1/s1.
What are the key properties of methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate?
methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate is sourced from PubChem (CID 67935836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).