methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate

C15H20N2O3 — CID 80704732

IUPACmethyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,10,13H,3,6-9,16H2,1H3
InChIKeyDEVKGJVKEMVTEA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.37
Rot. Bonds4

About methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate

methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 80704732) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID80704732
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,10,13H,3,6-9,16H2,1H3
InChIKeyDEVKGJVKEMVTEA-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(3-aminophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 61094210
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
3-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 43309137
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
1-[3-(3-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742921
methyl 1-[3-(2,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 43423525
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate (CID 80704732) is methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CCc1cccc(N)c1.
What is the InChIKey of methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DEVKGJVKEMVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,10,13H,3,6-9,16H2,1H3.
What are the key properties of methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80704732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).