methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C13H16N2O3 — CID 168694329

IUPACmethyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8,14H2,1H3
InChIKeyKQTDPZISDRPLHS-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.79
Rot. Bonds3

About methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694329) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694329
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8,14H2,1H3
InChIKeyKQTDPZISDRPLHS-UHFFFAOYSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.79
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 (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
CID 6932471

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 168694329) is methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(Cc2cccc(N)c2)C1.
What is the InChIKey of methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KQTDPZISDRPLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8,14H2,1H3.
What are the key properties of methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).