[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid

C19H20F2N2O2 — CID 121411292

IUPAC[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccccc2-c2cccc(F)c2F)C1
InChIInChI=1S/C19H20F2N2O2/c1-22-10-9-13(11-22)12-23(19(24)25)17-8-3-2-5-14(17)15-6-4-7-16(20)18(15)21/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyORRLEPCULOXINH-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.07
Rot. Bonds4

About [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid

[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (PubChem CID 121411292) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
PubChem CID121411292
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccccc2-c2cccc(F)c2F)C1
InChIInChI=1S/C19H20F2N2O2/c1-22-10-9-13(11-22)12-23(19(24)25)17-8-3-2-5-14(17)15-6-4-7-16(20)18(15)21/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyORRLEPCULOXINH-UHFFFAOYSA-N
XLogP4.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The IUPAC name of [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (CID 121411292) is [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.
What is the SMILES notation for [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The canonical SMILES for [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is CN1CCC(CN(C(=O)O)c2ccccc2-c2cccc(F)c2F)C1.
What is the InChIKey of [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The InChIKey is ORRLEPCULOXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-22-10-9-13(11-22)12-23(19(24)25)17-8-3-2-5-14(17)15-6-4-7-16(20)18(15)21/h2-8,13H,9-12H2,1H3,(H,24,25).
What are the key properties of [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid has a molecular weight of 346.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 121411292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).