[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol

C24H29NO — CID 101460713

IUPAC[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C24H29NO/c1-24(2,3)21-14-12-20(13-15-21)23(25-17-7-10-22(25)18-26)16-11-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23,26H,7,10,17-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyBMXSEVFJOGBCBE-XZOQPEGZSA-N
MW347.50 g/mol
LogP4.53
Rot. Bonds3

About [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (PubChem CID 101460713) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
PubChem CID101460713
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C24H29NO/c1-24(2,3)21-14-12-20(13-15-21)23(25-17-7-10-22(25)18-26)16-11-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23,26H,7,10,17-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyBMXSEVFJOGBCBE-XZOQPEGZSA-N
XLogP4.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 138979034
[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 25215298
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
CID 71762193
[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]methanol
CID 62339387
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
CID 142730752
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921385
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (CID 101460713) is [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is CC(C)(C)c1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The InChIKey is BMXSEVFJOGBCBE-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H29NO/c1-24(2,3)21-14-12-20(13-15-21)23(25-17-7-10-22(25)18-26)16-11-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23,26H,7,10,17-18H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol has a molecular weight of 347.50 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 101460713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).