1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol

C21H27NO3 — CID 143839085

IUPAC1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol
SMILESCc1ccc(C(C)(OC(O)(O)CC2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-16-10-12-18(13-11-16)20(2,17-7-4-3-5-8-17)25-21(23,24)15-19-9-6-14-22-19/h3-5,7-8,10-13,19,22-24H,6,9,14-15H2,1-2H3
InChIKeyFCKFRRJELPDOFC-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.06
Rot. Bonds6

About 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol

1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol (PubChem CID 143839085) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol
PubChem CID143839085
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol
SMILESCc1ccc(C(C)(OC(O)(O)CC2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-16-10-12-18(13-11-16)20(2,17-7-4-3-5-8-17)25-21(23,24)15-19-9-6-14-22-19/h3-5,7-8,10-13,19,22-24H,6,9,14-15H2,1-2H3
InChIKeyFCKFRRJELPDOFC-UHFFFAOYSA-N
XLogP3.06
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenyl-2-[(2R)-pyrrolidin-2-yl]ethanol
CID 89497125
2-methyl-2-phenyl-3-pyrrolidin-2-ylpropanamide
CID 174669006
1-[ethyl(piperidin-2-ylmethyl)amino]-2-phenylpropan-2-ol
CID 106632567
1,1-bis(4-methoxyphenyl)-2-[(2R)-pyrrolidin-2-yl]ethanol
CID 143526541
1-(4-phenoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 68769138
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
2-(3-chloro-4-methylphenyl)-1-piperidin-2-ylpropan-2-ol
CID 107559678
bis(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 14813972
N-[2-methyl-2-(4-methylphenyl)propyl]-2-pyrrolidin-2-ylacetamide
CID 119775261
2-[2-methyl-4-(trifluoromethyl)phenyl]-1-piperidin-2-ylpropan-2-ol
CID 102751951
3,3-diphenyl-1-piperidin-2-ylbutan-2-ol
CID 22237347
2-methyl-2-phenyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119511132

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol?
The IUPAC name of 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol (CID 143839085) is 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol.
What is the SMILES notation for 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol?
The canonical SMILES for 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol is Cc1ccc(C(C)(OC(O)(O)CC2CCCN2)c2ccccc2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol?
The InChIKey is FCKFRRJELPDOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-16-10-12-18(13-11-16)20(2,17-7-4-3-5-8-17)25-21(23,24)15-19-9-6-14-22-19/h3-5,7-8,10-13,19,22-24H,6,9,14-15H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol?
1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol has a molecular weight of 341.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-1-phenylethoxy]-2-pyrrolidin-2-ylethane-1,1-diol is sourced from PubChem (CID 143839085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).