methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate

C15H20F2N2O2 — CID 79834487

IUPACmethyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
SMILESCCN1CCC(CNc2ccc(C(=O)OC)c(F)c2F)C1
InChIInChI=1S/C15H20F2N2O2/c1-3-19-7-6-10(9-19)8-18-12-5-4-11(15(20)21-2)13(16)14(12)17/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyDPHVYTDUKDHZPN-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate

methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate (PubChem CID 79834487) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
PubChem CID79834487
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
SMILESCCN1CCC(CNc2ccc(C(=O)OC)c(F)c2F)C1
InChIInChI=1S/C15H20F2N2O2/c1-3-19-7-6-10(9-19)8-18-12-5-4-11(15(20)21-2)13(16)14(12)17/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyDPHVYTDUKDHZPN-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate 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-[(1-ethylpyrrolidin-3-yl)methylamino]pyridine-3-carboxylate
CID 62000868
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate
CID 79835276
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate (CID 79834487) is methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate is CCN1CCC(CNc2ccc(C(=O)OC)c(F)c2F)C1.
What is the InChIKey of methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate?
The InChIKey is DPHVYTDUKDHZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-19-7-6-10(9-19)8-18-12-5-4-11(15(20)21-2)13(16)14(12)17/h4-5,10,18H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate?
methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate has a molecular weight of 298.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate is sourced from PubChem (CID 79834487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).