ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol

C29H49NO2 — CID 90994199

IUPACethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol
SMILESC=C(COc1ccccc1)CC1(O)CCN(C)C1c1ccccc1.CC.CC.CC.CC
InChIInChI=1S/C21H25NO2.4C2H6/c1-17(16-24-19-11-7-4-8-12-19)15-21(23)13-14-22(2)20(21)18-9-5-3-6-10-18;4*1-2/h3-12,20,23H,1,13-16H2,2H3;4*1-2H3
InChIKeyUDRDIGFNVWVINR-UHFFFAOYSA-N
MW443.72 g/mol
LogP7.92
Rot. Bonds6

About ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol

ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol (PubChem CID 90994199) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol
PubChem CID90994199
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC Nameethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol
SMILESC=C(COc1ccccc1)CC1(O)CCN(C)C1c1ccccc1.CC.CC.CC.CC
InChIInChI=1S/C21H25NO2.4C2H6/c1-17(16-24-19-11-7-4-8-12-19)15-21(23)13-14-22(2)20(21)18-9-5-3-6-10-18;4*1-2/h3-12,20,23H,1,13-16H2,2H3;4*1-2H3
InChIKeyUDRDIGFNVWVINR-UHFFFAOYSA-N
XLogP7.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-methylprop-2-enyl)-2-phenylpyrrolidin-3-ol
CID 20651472
ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol
CID 90765907
ethane;9-methyl-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-one
CID 91534609
1-methyl-2,3-diphenylpyrrolidin-3-ol;propanoic acid
CID 21149890
9-methyl-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-ol
CID 59972230
methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate
CID 18722877
9-methyl-1-(2-phenoxyacetyl)-1,9-diazaspiro[4.5]decan-10-one
CID 164698220
N-[4-hydroxy-4-methyl-1-(2-phenoxyacetyl)-2-phenylpiperidin-3-yl]cyclopentanecarboxamide
CID 162790486
(5S,6R)-7-methyl-6-phenyl-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 124527239
5-methyl-4-phenyl-5-azaspiro[2.5]octan-8-one
CID 11401645
ethane;(5R,6S)-7-methyl-2,6-diphenyl-7-azaspiro[4.5]decan-4-one
CID 160740746
1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 125009614

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol?
The IUPAC name of ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol (CID 90994199) is ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol.
What is the SMILES notation for ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol?
The canonical SMILES for ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol is C=C(COc1ccccc1)CC1(O)CCN(C)C1c1ccccc1.CC.CC.CC.CC.
What is the InChIKey of ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol?
The InChIKey is UDRDIGFNVWVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.4C2H6/c1-17(16-24-19-11-7-4-8-12-19)15-21(23)13-14-22(2)20(21)18-9-5-3-6-10-18;4*1-2/h3-12,20,23H,1,13-16H2,2H3;4*1-2H3.
What are the key properties of ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol?
ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol has a molecular weight of 443.72 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[2-(phenoxymethyl)prop-2-enyl]-2-phenylpyrrolidin-3-ol is sourced from PubChem (CID 90994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).