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

C9H17NO2 — CID 27282207

IUPACethyl (3S,4R)-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-HTQZYQBOSA-N
MW171.24 g/mol
LogP0.80
Rot. Bonds2

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

ethyl (3S,4R)-3-methylpiperidine-4-carboxylate (PubChem CID 27282207) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (3S,4R)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-methylpiperidine-4-carboxylate
PubChem CID27282207
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (3S,4R)-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-HTQZYQBOSA-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

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Related Compounds

ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
ethyl (4R)-4-propylpiperidine-3-carboxylate
CID 121479190
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
tert-butyl (3R,4R)-3-methylpiperidine-4-carboxylate;molecular hydrogen
CID 142290710
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
N-methoxy-3-methylpiperidine-4-carboxamide
CID 130516234
(3R,4S)-3-methylpiperidine-4-carboxylic acid;hydrochloride
CID 126970561

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-methylpiperidine-4-carboxylate (CID 27282207) is ethyl (3S,4R)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-methylpiperidine-4-carboxylate is CCOC(=O)[C@@H]1CCNC[C@H]1C.
What is the InChIKey of ethyl (3S,4R)-3-methylpiperidine-4-carboxylate?
The InChIKey is PXBYFCRSEFPAKW-HTQZYQBOSA-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,4R)-3-methylpiperidine-4-carboxylate?
ethyl (3S,4R)-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,4R)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 27282207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).