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

C21H23NO2 — CID 138979034

IUPAC[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C21H23NO2/c1-24-20-12-10-18(11-13-20)21(22-15-5-8-19(22)16-23)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,19,21,23H,5,8,15-16H2,1H3/t19-,21+/m0/s1
InChIKeyPTRQNDMLVNVBQX-PZJWPPBQSA-N
MW321.42 g/mol
LogP3.24
Rot. Bonds4

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

[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (PubChem CID 138979034) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
PubChem CID138979034
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C21H23NO2/c1-24-20-12-10-18(11-13-20)21(22-15-5-8-19(22)16-23)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,19,21,23H,5,8,15-16H2,1H3/t19-,21+/m0/s1
InChIKeyPTRQNDMLVNVBQX-PZJWPPBQSA-N
XLogP3.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.24
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

[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 101460713
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
[(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
4-[(1R)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]morpholine
CID 869202
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
[(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
2-[1-[1-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]acetic acid
CID 65068370
[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]methanol
CID 62339387

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (CID 138979034) is [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is COc1ccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The InChIKey is PTRQNDMLVNVBQX-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-20-12-10-18(11-13-20)21(22-15-5-8-19(22)16-23)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,19,21,23H,5,8,15-16H2,1H3/t19-,21+/m0/s1.
What are the key properties of [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol has a molecular weight of 321.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 138979034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).