[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol

C20H30ClNO — CID 170659392

IUPAC[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C20H30ClNO/c1-15(2)12-19(22-11-5-6-18(22)14-23)13-20(3,4)16-7-9-17(21)10-8-16/h7-10,12,18-19,23H,5-6,11,13-14H2,1-4H3/t18-,19?/m1/s1
InChIKeyAHUZGWOESSDIQI-MRTLOADZSA-N
MW335.92 g/mol
LogP4.80
Rot. Bonds6

About [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 170659392) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol
PubChem CID170659392
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Name[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C20H30ClNO/c1-15(2)12-19(22-11-5-6-18(22)14-23)13-20(3,4)16-7-9-17(21)10-8-16/h7-10,12,18-19,23H,5-6,11,13-14H2,1-4H3/t18-,19?/m1/s1
InChIKeyAHUZGWOESSDIQI-MRTLOADZSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

US11214540, Example 5
CID 142475100
US11214540, Example 16
CID 142475102
US11214540, Example 20
CID 142475282
US11214540, Example 77
CID 142475176
US11214540, Example 53
CID 142475201
US11214540, Example 42
CID 142475349
US11214540, Example 84
CID 155139022
(2R,3R,4R)-1-[4-(4-chlorophenyl)butyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 172457679
[1-[(3-Chlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 3579693
2-Pyrrolidinemethanol, 1-[(4-chlorophenyl)methyl]-
CID 3662908
[8-(4-Chlorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91921737
[(2S)-1-[(1S)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 139255207

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol (CID 170659392) is [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC[C@@H]1CO.
What is the InChIKey of [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is AHUZGWOESSDIQI-MRTLOADZSA-N. The full InChI is InChI=1S/C20H30ClNO/c1-15(2)12-19(22-11-5-6-18(22)14-23)13-20(3,4)16-7-9-17(21)10-8-16/h7-10,12,18-19,23H,5-6,11,13-14H2,1-4H3/t18-,19?/m1/s1.
What are the key properties of [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 335.92 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170659392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).