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

C20H20ClNO — CID 25215298

IUPAC[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO/c21-18-9-4-8-17(14-18)20(22-13-5-10-19(22)15-23)12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19-20,23H,5,10,13,15H2/t19-,20+/m0/s1
InChIKeyRGACTVFNUINADQ-VQTJNVASSA-N
MW325.84 g/mol
LogP3.89
Rot. Bonds3

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

[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (PubChem CID 25215298) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
PubChem CID25215298
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO/c21-18-9-4-8-17(14-18)20(22-13-5-10-19(22)15-23)12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19-20,23H,5,10,13,15H2/t19-,20+/m0/s1
InChIKeyRGACTVFNUINADQ-VQTJNVASSA-N
XLogP3.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.89
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)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 101460713
[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 138979034
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487
3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
CID 71762193
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]methanol
CID 62339387
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-(3-chlorophenyl)-1-(2-ethylpiperidin-1-yl)propan-2-amine
CID 55019306
3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
CID 116634770
2-(3-chlorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine
CID 62886589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (CID 25215298) is [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The InChIKey is RGACTVFNUINADQ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H20ClNO/c21-18-9-4-8-17(14-18)20(22-13-5-10-19(22)15-23)12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19-20,23H,5,10,13,15H2/t19-,20+/m0/s1.
What are the key properties of [(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol has a molecular weight of 325.84 g/mol, XLogP of 3.89, 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-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 25215298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).