methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate

C16H23NO2 — CID 10355305

IUPACmethyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate
SMILESCCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C16H23NO2/c1-3-9-17-10-5-8-15(12-17)13-6-4-7-14(11-13)16(18)19-2/h4,6-7,11,15H,3,5,8-10,12H2,1-2H3/t15-/m1/s1
InChIKeyZWNHEPFDYRKYSD-OAHLLOKOSA-N
MW261.37 g/mol
LogP3.06
Rot. Bonds4

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

methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate (PubChem CID 10355305) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate
PubChem CID10355305
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate
SMILESCCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C16H23NO2/c1-3-9-17-10-5-8-15(12-17)13-6-4-7-14(11-13)16(18)19-2/h4,6-7,11,15H,3,5,8-10,12H2,1-2H3/t15-/m1/s1
InChIKeyZWNHEPFDYRKYSD-OAHLLOKOSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate?
The IUPAC name of methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate (CID 10355305) is methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate?
The canonical SMILES for methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate is CCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate?
The InChIKey is ZWNHEPFDYRKYSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-9-17-10-5-8-15(12-17)13-6-4-7-14(11-13)16(18)19-2/h4,6-7,11,15H,3,5,8-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate?
methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-1-propylpiperidin-3-yl]benzoate is sourced from PubChem (CID 10355305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).