methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate

C12H16N2O2 — CID 53402483

IUPACmethyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccccc1N
InChIInChI=1S/C12H16N2O2/c1-16-12(15)11-7-4-8-14(11)10-6-3-2-5-9(10)13/h2-3,5-6,11H,4,7-8,13H2,1H3
InChIKeyBHWHIJMLKQNHPK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.41
Rot. Bonds2

About methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate

methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate (PubChem CID 53402483) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
PubChem CID53402483
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccccc1N
InChIInChI=1S/C12H16N2O2/c1-16-12(15)11-7-4-8-14(11)10-6-3-2-5-9(10)13/h2-3,5-6,11H,4,7-8,13H2,1H3
InChIKeyBHWHIJMLKQNHPK-UHFFFAOYSA-N
XLogP1.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
CID 62006621
2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
CID 82537738
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate (CID 53402483) is methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccccc1N.
What is the InChIKey of methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate?
The InChIKey is BHWHIJMLKQNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-12(15)11-7-4-8-14(11)10-6-3-2-5-9(10)13/h2-3,5-6,11H,4,7-8,13H2,1H3.
What are the key properties of methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate?
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 53402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).