[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate

C14H19NO2 — CID 805331

IUPAC[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CCCN(C)C1
InChIInChI=1S/C14H19NO2/c1-11-6-3-4-8-13(11)14(16)17-12-7-5-9-15(2)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUXMXABCZMXHXKC-LBPRGKRZSA-N
MW233.31 g/mol
LogP2.25
Rot. Bonds2

About [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate

[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate (PubChem CID 805331) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
PubChem CID805331
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CCCN(C)C1
InChIInChI=1S/C14H19NO2/c1-11-6-3-4-8-13(11)14(16)17-12-7-5-9-15(2)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUXMXABCZMXHXKC-LBPRGKRZSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate (CID 805331) is [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1CCCN(C)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate?
The InChIKey is UXMXABCZMXHXKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-6-3-4-8-13(11)14(16)17-12-7-5-9-15(2)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate?
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate has a molecular weight of 233.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate is sourced from PubChem (CID 805331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).