(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate

C13H14F2N2O3 — CID 71987938

IUPAC(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate
SMILESNC(=O)N1CCCC1COC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H14F2N2O3/c14-8-3-4-11(15)10(6-8)12(18)20-7-9-2-1-5-17(9)13(16)19/h3-4,6,9H,1-2,5,7H2,(H2,16,19)
InChIKeyYTFHDOYVIROEFR-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.66
Rot. Bonds3

About (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate

(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate (PubChem CID 71987938) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate
PubChem CID71987938
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate
SMILESNC(=O)N1CCCC1COC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H14F2N2O3/c14-8-3-4-11(15)10(6-8)12(18)20-7-9-2-1-5-17(9)13(16)19/h3-4,6,9H,1-2,5,7H2,(H2,16,19)
InChIKeyYTFHDOYVIROEFR-UHFFFAOYSA-N
XLogP1.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate?
The IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate (CID 71987938) is (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate.
What is the SMILES notation for (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate?
The canonical SMILES for (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate is NC(=O)N1CCCC1COC(=O)c1cc(F)ccc1F.
What is the InChIKey of (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate?
The InChIKey is YTFHDOYVIROEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-8-3-4-11(15)10(6-8)12(18)20-7-9-2-1-5-17(9)13(16)19/h3-4,6,9H,1-2,5,7H2,(H2,16,19).
What are the key properties of (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate?
(1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate has a molecular weight of 284.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpyrrolidin-2-yl)methyl 2,5-difluorobenzoate is sourced from PubChem (CID 71987938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).