[(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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Related Compounds

4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone
CID 164916725
2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate
CID 172681881
1-(4-amino-2,6-difluorophenyl)piperidin-3-ol
CID 61016678
[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626308
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626635
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
[1-[1-cyclopropyl-4-[(dimethylamino)methyl]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl carbamate
CID 130275905

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).