methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate

C16H24N2O2 — CID 64561155

IUPACmethyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
SMILESCOC(=O)C(CNCCN1CCCC1)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-20-16(19)15(14-7-3-2-4-8-14)13-17-9-12-18-10-5-6-11-18/h2-4,7-8,15,17H,5-6,9-13H2,1H3
InChIKeyYNNOCZDBRRSWFP-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.63
Rot. Bonds7

About methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate

methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate (PubChem CID 64561155) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
PubChem CID64561155
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
SMILESCOC(=O)C(CNCCN1CCCC1)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-20-16(19)15(14-7-3-2-4-8-14)13-17-9-12-18-10-5-6-11-18/h2-4,7-8,15,17H,5-6,9-13H2,1H3
InChIKeyYNNOCZDBRRSWFP-UHFFFAOYSA-N
XLogP1.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 107914054
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
3-amino-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 62878557
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952
methyl 3-[3-(dimethylamino)propylamino]-2-phenylpropanoate
CID 64567480
methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
CID 94133680
methyl 3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-phenylpropanoate
CID 64559421
N'-hydroxy-2-phenyl-3-(3-pyrrolidin-1-ylpropylamino)propanimidamide
CID 77043951
methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
CID 64567904
methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
CID 106036554
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
methyl 3-(3-methoxypiperidin-1-yl)-2-phenylpropanoate
CID 102959585

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The IUPAC name of methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate (CID 64561155) is methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate.
What is the SMILES notation for methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The canonical SMILES for methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate is COC(=O)C(CNCCN1CCCC1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The InChIKey is YNNOCZDBRRSWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-20-16(19)15(14-7-3-2-4-8-14)13-17-9-12-18-10-5-6-11-18/h2-4,7-8,15,17H,5-6,9-13H2,1H3.
What are the key properties of methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate?
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate has a molecular weight of 276.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate is sourced from PubChem (CID 64561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).