ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate

C13H25NO2 — CID 158572846

IUPACethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C)C1
InChIInChI=1S/C13H25NO2/c1-6-16-12(15)10-7-11(13(2,3)4)9-14(5)8-10/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyATZONTSIHIAGOJ-GHMZBOCLSA-N
MW227.35 g/mol
LogP2.16
Rot. Bonds2

About ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate

ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate (PubChem CID 158572846) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate
PubChem CID158572846
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C)C1
InChIInChI=1S/C13H25NO2/c1-6-16-12(15)10-7-11(13(2,3)4)9-14(5)8-10/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyATZONTSIHIAGOJ-GHMZBOCLSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 1-azabicyclo[3.2.1]octane-3-carboxylate
CID 59291480
ethyl 4-tert-butylpyrrolidine-2-carboxylate
CID 172520224
ethyl 3-(2-methyl-1,1-disilyloxypropan-2-yl)cyclopentane-1-carboxylate
CID 175008849
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735
(4-tert-butylpiperidin-1-yl)-(1-methylazetidin-3-yl)methanone
CID 171417283
ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
CID 123231259
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate (CID 158572846) is ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C)C1.
What is the InChIKey of ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate?
The InChIKey is ATZONTSIHIAGOJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-16-12(15)10-7-11(13(2,3)4)9-14(5)8-10/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate?
ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 158572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).