[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate

C13H16F2N2O2 — CID 175880053

IUPAC[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8(18)19-7-9-2-3-17(6-9)13-11(14)4-10(16)5-12(13)15/h4-5,9H,2-3,6-7,16H2,1H3/t9-/m1/s1
InChIKeyGVKTWCDXJDXQDV-SECBINFHSA-N
MW270.28 g/mol
LogP1.94
Rot. Bonds3

About [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate

[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate (PubChem CID 175880053) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
PubChem CID175880053
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8(18)19-7-9-2-3-17(6-9)13-11(14)4-10(16)5-12(13)15/h4-5,9H,2-3,6-7,16H2,1H3/t9-/m1/s1
InChIKeyGVKTWCDXJDXQDV-SECBINFHSA-N
XLogP1.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate (CID 175880053) is [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CCN(c2c(F)cc(N)cc2F)C1.
What is the InChIKey of [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate?
The InChIKey is GVKTWCDXJDXQDV-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8(18)19-7-9-2-3-17(6-9)13-11(14)4-10(16)5-12(13)15/h4-5,9H,2-3,6-7,16H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate?
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 175880053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).