methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate

C13H14F2N2O3 — CID 63006548

IUPACmethyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCNC2)c(F)cc1F
InChIInChI=1S/C13H14F2N2O3/c1-20-13(19)8-4-11(10(15)5-9(8)14)17-12(18)7-2-3-16-6-7/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyNBTNNMFKGKDCPR-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.30
Rot. Bonds3

About methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate

methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate (PubChem CID 63006548) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
PubChem CID63006548
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Namemethyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCNC2)c(F)cc1F
InChIInChI=1S/C13H14F2N2O3/c1-20-13(19)8-4-11(10(15)5-9(8)14)17-12(18)7-2-3-16-6-7/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyNBTNNMFKGKDCPR-UHFFFAOYSA-N
XLogP1.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708623
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
N-(2-fluoro-4,5-dimethoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119778132
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
CID 55149872
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
N-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007340
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540
(3R)-N-(2-fluorophenyl)pyrrolidine-3-carboxamide
CID 94915553
methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
CID 43712858

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate (CID 63006548) is methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)C2CCNC2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate?
The InChIKey is NBTNNMFKGKDCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-20-13(19)8-4-11(10(15)5-9(8)14)17-12(18)7-2-3-16-6-7/h4-5,7,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate?
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate has a molecular weight of 284.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate is sourced from PubChem (CID 63006548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).