methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate

C14H27NO5 — CID 70459867

IUPACmethyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCCC(OC)OC)CC[C@H]1OC
InChIInChI=1S/C14H27NO5/c1-17-12-7-9-15(10-11(12)14(16)20-4)8-5-6-13(18-2)19-3/h11-13H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyAXWAODXKSYLESE-NWDGAFQWSA-N
MW289.37 g/mol
LogP0.90
Rot. Bonds8

About methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate

methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate (PubChem CID 70459867) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate
PubChem CID70459867
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namemethyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCCC(OC)OC)CC[C@H]1OC
InChIInChI=1S/C14H27NO5/c1-17-12-7-9-15(10-11(12)14(16)20-4)8-5-6-13(18-2)19-3/h11-13H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyAXWAODXKSYLESE-NWDGAFQWSA-N
XLogP0.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate (CID 70459867) is methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate is COC(=O)[C@H]1CN(CCCC(OC)OC)CC[C@H]1OC.
What is the InChIKey of methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate?
The InChIKey is AXWAODXKSYLESE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27NO5/c1-17-12-7-9-15(10-11(12)14(16)20-4)8-5-6-13(18-2)19-3/h11-13H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate?
methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate is sourced from PubChem (CID 70459867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).