tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride

C13H26ClNO3 — CID 72714047

IUPACtert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
SMILESCCC[C@H]1C[C@H](O)C[C@@H](C(=O)OC(C)(C)C)N1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-5-6-9-7-10(15)8-11(14-9)12(16)17-13(2,3)4;/h9-11,14-15H,5-8H2,1-4H3;1H/t9-,10-,11-;/m0./s1
InChIKeyCCCOADCWKKVFQV-AELSBENASA-N
MW279.81 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride

tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride (PubChem CID 72714047) has the molecular formula C13H26ClNO3 and a molecular weight of 279.81 g/mol. Its IUPAC name is tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
PubChem CID72714047
Molecular FormulaC13H26ClNO3
Molecular Weight279.81 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
SMILESCCC[C@H]1C[C@H](O)C[C@@H](C(=O)OC(C)(C)C)N1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-5-6-9-7-10(15)8-11(14-9)12(16)17-13(2,3)4;/h9-11,14-15H,5-8H2,1-4H3;1H/t9-,10-,11-;/m0./s1
InChIKeyCCCOADCWKKVFQV-AELSBENASA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
tert-butyl (5R)-4,5-dimethylpyrrolidine-2-carboxylate
CID 171795451
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
2-methyl-6-propylpiperidin-4-ol
CID 85238690
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
CID 167731308
tert-butyl 3-(2-hydroxyethyl)cyclobutane-1-carboxylate
CID 140895666

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride (CID 72714047) is tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride is CCC[C@H]1C[C@H](O)C[C@@H](C(=O)OC(C)(C)C)N1.Cl.
What is the InChIKey of tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride?
The InChIKey is CCCOADCWKKVFQV-AELSBENASA-N. The full InChI is InChI=1S/C13H25NO3.ClH/c1-5-6-9-7-10(15)8-11(14-9)12(16)17-13(2,3)4;/h9-11,14-15H,5-8H2,1-4H3;1H/t9-,10-,11-;/m0./s1.
What are the key properties of tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride?
tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 72714047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).