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

C19H25NO4 — CID 70288845

IUPAC2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-15(2)14-24-18(22)20-12-6-10-19(23,11-7-13-21)17(20)16-8-4-3-5-9-16/h3-5,8-9,15,17,21,23H,6,10,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyYWWDFALAPGIWIG-PKOBYXMFSA-N
MW331.41 g/mol
LogP2.34
Rot. Bonds3

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

2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate (PubChem CID 70288845) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
PubChem CID70288845
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-15(2)14-24-18(22)20-12-6-10-19(23,11-7-13-21)17(20)16-8-4-3-5-9-16/h3-5,8-9,15,17,21,23H,6,10,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyYWWDFALAPGIWIG-PKOBYXMFSA-N
XLogP2.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 86597288
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-(2-methylpropoxycarbonyl)piperidine-2-carboxylic acid
CID 43176408
2-methylpropyl 2-(2-hydroxycyclohexyl)pyrrolidine-1-carboxylate
CID 79549343
tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11203140
2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479039
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241778
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
CID 70290292
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate (CID 70288845) is 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate is CC(C)COC(=O)N1CCC[C@@](O)(C#CCO)[C@@H]1c1ccccc1.
What is the InChIKey of 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is YWWDFALAPGIWIG-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-15(2)14-24-18(22)20-12-6-10-19(23,11-7-13-21)17(20)16-8-4-3-5-9-16/h3-5,8-9,15,17,21,23H,6,10,12-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate?
2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 70288845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).