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

C20H20ClNO — CID 139255207

IUPAC[(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c21-18-11-9-17(10-12-18)20(22-14-4-7-19(22)15-23)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,23H,4,7,14-15H2/t19-,20+/m0/s1
InChIKeySJDSSUCXHOLYPP-VQTJNVASSA-N
MW325.84 g/mol
LogP3.89
Rot. Bonds3

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

[(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (PubChem CID 139255207) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
PubChem CID139255207
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name[(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c21-18-11-9-17(10-12-18)20(22-14-4-7-19(22)15-23)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,23H,4,7,14-15H2/t19-,20+/m0/s1
InChIKeySJDSSUCXHOLYPP-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol (CID 139255207) is [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
The InChIKey is SJDSSUCXHOLYPP-VQTJNVASSA-N. The full InChI is InChI=1S/C20H20ClNO/c21-18-11-9-17(10-12-18)20(22-14-4-7-19(22)15-23)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,23H,4,7,14-15H2/t19-,20+/m0/s1.
What are the key properties of [(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1S)-1-(4-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-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 139255207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).