methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate

C14H19NO2 — CID 90090006

IUPACmethyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11-4-3-9-15(10-11)13-7-5-12(6-8-13)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyUFXQQGCSKDAHMN-NSHDSACASA-N
MW233.31 g/mol
LogP2.71
Rot. Bonds2

About methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate

methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate (PubChem CID 90090006) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
PubChem CID90090006
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11-4-3-9-15(10-11)13-7-5-12(6-8-13)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyUFXQQGCSKDAHMN-NSHDSACASA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240867
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112960765
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240868
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate (CID 90090006) is methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate?
The InChIKey is UFXQQGCSKDAHMN-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-4-3-9-15(10-11)13-7-5-12(6-8-13)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate?
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate has a molecular weight of 233.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate is sourced from PubChem (CID 90090006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).