[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate

C15H21NO4 — CID 905590

IUPAC[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CCCN(C)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeySXZSTOYRBQKQOM-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds4

About [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate

[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate (PubChem CID 905590) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
PubChem CID905590
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CCCN(C)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeySXZSTOYRBQKQOM-LBPRGKRZSA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 844450
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate (CID 905590) is [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2CCCN(C)C2)cc1OC.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The InChIKey is SXZSTOYRBQKQOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate?
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 905590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).