methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate

C18H27NO3 — CID 117238376

IUPACmethyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(COc1cccc(C)c1)C1CCN(C(C)C)C1
InChIInChI=1S/C18H27NO3/c1-13(2)19-9-8-15(11-19)17(18(20)21-4)12-22-16-7-5-6-14(3)10-16/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3
InChIKeyHAAIWKBQHMDLLV-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.89
Rot. Bonds6

About methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate

methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate (PubChem CID 117238376) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate
PubChem CID117238376
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(COc1cccc(C)c1)C1CCN(C(C)C)C1
InChIInChI=1S/C18H27NO3/c1-13(2)19-9-8-15(11-19)17(18(20)21-4)12-22-16-7-5-6-14(3)10-16/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3
InChIKeyHAAIWKBQHMDLLV-UHFFFAOYSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
CID 117237898
methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238371
methyl 3-(3-fluorophenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238363
3-[3-amino-2-(1-propan-2-ylpyrrolidin-3-yl)propoxy]phenol
CID 117237909
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
3-(3-methoxyphenoxy)-2-(1-propan-2-ylpiperidin-4-yl)propan-1-ol
CID 117239350
3-hydroxy-N-[1-(3-methylphenoxy)propan-2-yl]piperidine-1-carboxamide
CID 110903274
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
methyl 3-(3-chlorophenoxy)-2-piperidin-4-ylpropanoate
CID 117239760
3-[3-amino-2-(1-propan-2-ylpiperidin-4-yl)propoxy]phenol
CID 117239345

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate (CID 117238376) is methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate is COC(=O)C(COc1cccc(C)c1)C1CCN(C(C)C)C1.
What is the InChIKey of methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate?
The InChIKey is HAAIWKBQHMDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)19-9-8-15(11-19)17(18(20)21-4)12-22-16-7-5-6-14(3)10-16/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3.
What are the key properties of methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate?
methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate has a molecular weight of 305.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate is sourced from PubChem (CID 117238376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).