tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate

C13H21NO3 — CID 21180639

IUPACtert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-5-6-13(16)7-9-14(10-8-13)11(15)17-12(2,3)4/h1,16H,6-10H2,2-4H3
InChIKeyPSIWSTCZAIQSON-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate

tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate (PubChem CID 21180639) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate
PubChem CID21180639
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-5-6-13(16)7-9-14(10-8-13)11(15)17-12(2,3)4/h1,16H,6-10H2,2-4H3
InChIKeyPSIWSTCZAIQSON-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-ethynylpiperidine-1-carboxylate
CID 15550481
tert-Butyl 3-ethynylpiperidine-1-carboxylate
CID 21963855
1-Boc-4-methyl-piperidin-4-OL
CID 22730812
Tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate
CID 18187546
Tert-butyl 4-ethynyl-4-hydroxypiperidine-1-carboxylate
CID 18366117
Tert-butyl 4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 22061329
Tert-butyl 4-(3-hydroxyprop-1-yn-1-yl)piperidine-1-carboxylate
CID 69786345
Tert-butyl 4-ethynyl-4-methylpiperidine-1-carboxylate
CID 72207605
1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester
CID 72213387
Tert-butyl 4-(but-3-yn-1-yl)piperidine-1-carboxylate
CID 86682075
Tert-butyl 3-ethynyl-3-methylpiperidine-1-carboxylate
CID 118113975
3-(1-(Tert-butoxycarbonyl)piperidin-4-yl)prop-2-ynoic acid
CID 122157002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate (CID 21180639) is tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate is C#CCC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate?
The InChIKey is PSIWSTCZAIQSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-13(16)7-9-14(10-8-13)11(15)17-12(2,3)4/h1,16H,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-prop-2-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 21180639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).