tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate

C13H21NO2 — CID 125425976

IUPACtert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
SMILESC#C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C13H21NO2/c1-6-11-7-8-14(10(2)9-11)12(15)16-13(3,4)5/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyCJVRIMIDHYKFLD-MNOVXSKESA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds

About tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate (PubChem CID 125425976) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
PubChem CID125425976
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
SMILESC#C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C13H21NO2/c1-6-11-7-8-14(10(2)9-11)12(15)16-13(3,4)5/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyCJVRIMIDHYKFLD-MNOVXSKESA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate (CID 125425976) is tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate is C#C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate?
The InChIKey is CJVRIMIDHYKFLD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-11-7-8-14(10(2)9-11)12(15)16-13(3,4)5/h1,10-11H,7-9H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 125425976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).