methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate

C17H26N2O2 — CID 81452459

IUPACmethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)C(CN1CC(C)C(N(C)C)C1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-13-10-19(12-16(13)18(2)3)11-15(17(20)21-4)14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3
InChIKeyDJIVRSSTQJQYEJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate

methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate (PubChem CID 81452459) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
PubChem CID81452459
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)C(CN1CC(C)C(N(C)C)C1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-13-10-19(12-16(13)18(2)3)11-15(17(20)21-4)14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3
InChIKeyDJIVRSSTQJQYEJ-UHFFFAOYSA-N
XLogP1.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 112736995
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropanoate
CID 115965519
methyl 3-(3-methoxypiperidin-1-yl)-2-phenylpropanoate
CID 102959585
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
3-(3,4-dimethylpyrrolidin-1-yl)-2-phenylpropanimidamide
CID 79188347
methyl 3-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64564821
methyl 3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64559049
1-(4-aminophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanol
CID 81460146
methyl 3-(2,3-dimethylpiperidin-1-yl)-2-phenylpropanoate
CID 64566277
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-[(2-methylcyclopropyl)amino]-2-phenylpropanoate
CID 64559615

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate (CID 81452459) is methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate is COC(=O)C(CN1CC(C)C(N(C)C)C1)c1ccccc1.
What is the InChIKey of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate?
The InChIKey is DJIVRSSTQJQYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-10-19(12-16(13)18(2)3)11-15(17(20)21-4)14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate?
methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate has a molecular weight of 290.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 81452459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).