ethyl (3S,4S)-3-methylpiperidine-4-carboxylate

C9H17NO2 — CID 27282210

IUPACethyl (3S,4S)-3-methylpiperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C9H17NO2/c1-3-12-9(11)8-4-5-10-6-7(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPXBYFCRSEFPAKW-SFYZADRCSA-N
MW171.24 g/mol
LogP0.80
Rot. Bonds2

About ethyl (3S,4S)-3-methylpiperidine-4-carboxylate

ethyl (3S,4S)-3-methylpiperidine-4-carboxylate (PubChem CID 27282210) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (3S,4S)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-methylpiperidine-4-carboxylate
PubChem CID27282210
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (3S,4S)-3-methylpiperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C9H17NO2/c1-3-12-9(11)8-4-5-10-6-7(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPXBYFCRSEFPAKW-SFYZADRCSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,4S)-3-methylpiperidine-4-carboxylate 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 ethyl (3S,4S)-3-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl (3S,4S)-3-methylpiperidine-4-carboxylate (CID 27282210) is ethyl (3S,4S)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4S)-3-methylpiperidine-4-carboxylate is CCOC(=O)[C@H]1CCNC[C@H]1C.
What is the InChIKey of ethyl (3S,4S)-3-methylpiperidine-4-carboxylate?
The InChIKey is PXBYFCRSEFPAKW-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-12-9(11)8-4-5-10-6-7(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of ethyl (3S,4S)-3-methylpiperidine-4-carboxylate?
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 27282210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).