ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate

C22H39NO2 — CID 143465368

IUPACethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate
SMILESCC.CC.CCCC(C)C(C(=O)OC1CCN(C)C1)c1ccccc1
InChIInChI=1S/C18H27NO2.2C2H6/c1-4-8-14(2)17(15-9-6-5-7-10-15)18(20)21-16-11-12-19(3)13-16;2*1-2/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3;2*1-2H3
InChIKeyANETWYQEGZGRMG-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.51
Rot. Bonds6

About ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate

ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate (PubChem CID 143465368) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate.

Molecular Properties

Compound Nameethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate
PubChem CID143465368
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Nameethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate
SMILESCC.CC.CCCC(C)C(C(=O)OC1CCN(C)C1)c1ccccc1
InChIInChI=1S/C18H27NO2.2C2H6/c1-4-8-14(2)17(15-9-6-5-7-10-15)18(20)21-16-11-12-19(3)13-16;2*1-2/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3;2*1-2H3
InChIKeyANETWYQEGZGRMG-UHFFFAOYSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
(1-methylpiperidin-4-yl) (2R)-2-amino-2-phenylacetate
CID 61284960
(1-methylpyrrolidin-3-yl) 2-methylpropanoate
CID 58333474
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
ethyl 2-(1-methylpiperidin-4-yl)oxy-2-phenylacetate
CID 66835932
ethane;1-methyl-4-(2-methyl-1-phenylpropoxy)piperidine;propane
CID 143176394
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate
CID 154127147
1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
CID 139477179
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
CID 126960149

Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate?
The IUPAC name of ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate (CID 143465368) is ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate.
What is the SMILES notation for ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate?
The canonical SMILES for ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate is CC.CC.CCCC(C)C(C(=O)OC1CCN(C)C1)c1ccccc1.
What is the InChIKey of ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate?
The InChIKey is ANETWYQEGZGRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.2C2H6/c1-4-8-14(2)17(15-9-6-5-7-10-15)18(20)21-16-11-12-19(3)13-16;2*1-2/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3;2*1-2H3.
What are the key properties of ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate?
ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate has a molecular weight of 349.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate is sourced from PubChem (CID 143465368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).