methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate

C15H20F2N2O2 — CID 79538034

IUPACmethyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)CC2CCCN2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-9(6-10-4-3-5-18-10)19-14-7-11(15(20)21-2)12(16)8-13(14)17/h7-10,18-19H,3-6H2,1-2H3
InChIKeyHEVLCTJATKBUEX-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.69
Rot. Bonds5

About methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate

methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate (PubChem CID 79538034) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
PubChem CID79538034
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)CC2CCCN2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-9(6-10-4-3-5-18-10)19-14-7-11(15(20)21-2)12(16)8-13(14)17/h7-10,18-19H,3-6H2,1-2H3
InChIKeyHEVLCTJATKBUEX-UHFFFAOYSA-N
XLogP2.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
4-bromo-2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549522
methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
CID 154040169
2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79548792
2-chloro-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107527335
2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107633006
3-fluoro-4-methyl-5-(1-piperidin-2-ylpropan-2-ylamino)benzamide
CID 79535920
5-bromo-6-(1-pyrrolidin-2-ylpropan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 79541568
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
4-bromo-2,6-difluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79536255

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate (CID 79538034) is methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate is COC(=O)c1cc(NC(C)CC2CCCN2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate?
The InChIKey is HEVLCTJATKBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-9(6-10-4-3-5-18-10)19-14-7-11(15(20)21-2)12(16)8-13(14)17/h7-10,18-19H,3-6H2,1-2H3.
What are the key properties of methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate?
methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate has a molecular weight of 298.33 g/mol, XLogP of 2.69, 5 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-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate is sourced from PubChem (CID 79538034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).