methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate

C14H20FN3O2 — CID 63174925

IUPACmethyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCC(N(C)C)C2)c(F)cc1N
InChIInChI=1S/C14H20FN3O2/c1-17(2)9-4-5-18(8-9)13-6-10(14(19)20-3)12(16)7-11(13)15/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyMPEYUCQSCLTLCC-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate

methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate (PubChem CID 63174925) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
PubChem CID63174925
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Namemethyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCC(N(C)C)C2)c(F)cc1N
InChIInChI=1S/C14H20FN3O2/c1-17(2)9-4-5-18(8-9)13-6-10(14(19)20-3)12(16)7-11(13)15/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyMPEYUCQSCLTLCC-UHFFFAOYSA-N
XLogP1.33
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate 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 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
CID 55132720
methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
CID 102964172
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164395
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63594136
2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173
methyl 5-amino-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 114406547
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 112627711

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate (CID 63174925) is methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate is COC(=O)c1cc(N2CCC(N(C)C)C2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate?
The InChIKey is MPEYUCQSCLTLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17(2)9-4-5-18(8-9)13-6-10(14(19)20-3)12(16)7-11(13)15/h6-7,9H,4-5,8,16H2,1-3H3.
What are the key properties of methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate?
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate has a molecular weight of 281.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 63174925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).