tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate

C26H33NO5 — CID 70290292

IUPACtert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccccc1/C(=C/C1(O)CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)CO
InChIInChI=1S/C26H33NO5/c1-25(2,3)32-24(29)27-16-10-15-26(30,23(27)19-11-6-5-7-12-19)17-20(18-28)21-13-8-9-14-22(21)31-4/h5-9,11-14,17,23,28,30H,10,15-16,18H2,1-4H3/b20-17+
InChIKeyJGDZZDNTOYNNAH-LVZFUZTISA-N
MW439.55 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate

tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate (PubChem CID 70290292) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
PubChem CID70290292
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Nametert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccccc1/C(=C/C1(O)CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)CO
InChIInChI=1S/C26H33NO5/c1-25(2,3)32-24(29)27-16-10-15-26(30,23(27)19-11-6-5-7-12-19)17-20(18-28)21-13-8-9-14-22(21)31-4/h5-9,11-14,17,23,28,30H,10,15-16,18H2,1-4H3/b20-17+
InChIKeyJGDZZDNTOYNNAH-LVZFUZTISA-N
XLogP4.57
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,3S)-3-[(2R)-3-hydroxy-2-phenylpropyl]-2-phenyl-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11059954
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
CID 70290744
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
CID 70289374
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate (CID 70290292) is tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate is COc1ccccc1/C(=C/C1(O)CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)CO.
What is the InChIKey of tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate?
The InChIKey is JGDZZDNTOYNNAH-LVZFUZTISA-N. The full InChI is InChI=1S/C26H33NO5/c1-25(2,3)32-24(29)27-16-10-15-26(30,23(27)19-11-6-5-7-12-19)17-20(18-28)21-13-8-9-14-22(21)31-4/h5-9,11-14,17,23,28,30H,10,15-16,18H2,1-4H3/b20-17+.
What are the key properties of tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 70290292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).