methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate

C14H17FN2O3 — CID 103295910

IUPACmethyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C14H17FN2O3/c1-8-6-9(16)7-10(12(8)15)13(18)17-5-3-4-11(17)14(19)20-2/h6-7,11H,3-5,16H2,1-2H3
InChIKeyCVOQNYYYVWLXSQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.49
Rot. Bonds2

About methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate

methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 103295910) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID103295910
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C14H17FN2O3/c1-8-6-9(16)7-10(12(8)15)13(18)17-5-3-4-11(17)14(19)20-2/h6-7,11H,3-5,16H2,1-2H3
InChIKeyCVOQNYYYVWLXSQ-UHFFFAOYSA-N
XLogP1.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.49
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 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate
CID 107120672
(5-amino-2-fluoro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103295962
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145
methyl 1-(5-amino-2-bromo-4-fluorobenzoyl)piperidine-2-carboxylate
CID 62814561
(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 103296644
methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 63188918
(5-amino-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 103295707
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate (CID 103295910) is methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is CVOQNYYYVWLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8-6-9(16)7-10(12(8)15)13(18)17-5-3-4-11(17)14(19)20-2/h6-7,11H,3-5,16H2,1-2H3.
What are the key properties of methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103295910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).