methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate

C19H21FN2O2 — CID 113223887

IUPACmethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H21FN2O2/c1-24-19(23)17-11-15(20)7-8-18(17)21-16-9-10-22(13-16)12-14-5-3-2-4-6-14/h2-8,11,16,21H,9-10,12-13H2,1H3
InChIKeyYTKSQCASVRHMQE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate

methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate (PubChem CID 113223887) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
PubChem CID113223887
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namemethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H21FN2O2/c1-24-19(23)17-11-15(20)7-8-18(17)21-16-9-10-22(13-16)12-14-5-3-2-4-6-14/h2-8,11,16,21H,9-10,12-13H2,1H3
InChIKeyYTKSQCASVRHMQE-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-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

1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
N-(1-benzylpyrrolidin-3-yl)-2-bromo-5-fluorobenzamide
CID 18156414
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759
1-N-(1-benzylpiperidin-4-yl)-4-fluorobenzene-1,2-diamine
CID 21193065
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
CID 70269254
N-(1-benzylpiperidin-3-yl)-2-bromo-5-fluorobenzamide
CID 42958717
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate (CID 113223887) is methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate?
The InChIKey is YTKSQCASVRHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-24-19(23)17-11-15(20)7-8-18(17)21-16-9-10-22(13-16)12-14-5-3-2-4-6-14/h2-8,11,16,21H,9-10,12-13H2,1H3.
What are the key properties of methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate?
methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate has a molecular weight of 328.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate is sourced from PubChem (CID 113223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).