tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate

C19H25NO4 — CID 11301992

IUPACtert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-7-11-19(23,12-8-14-21)16(20)15-9-5-4-6-10-15/h4-6,9-10,16,21,23H,7,11,13-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyBGHZPLJYKUEURG-QFBILLFUSA-N
MW331.41 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate (PubChem CID 11301992) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
PubChem CID11301992
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-7-11-19(23,12-8-14-21)16(20)15-9-5-4-6-10-15/h4-6,9-10,16,21,23H,7,11,13-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyBGHZPLJYKUEURG-QFBILLFUSA-N
XLogP2.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate (CID 11301992) is tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is BGHZPLJYKUEURG-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-7-11-19(23,12-8-14-21)16(20)15-9-5-4-6-10-15/h4-6,9-10,16,21,23H,7,11,13-14H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 11301992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).