[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate

C14H15F2NO3 — CID 134249432

IUPAC[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
SMILESO=C(OCC1CCN(C(=O)C(F)F)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyQUNIFKZVTGRYRH-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.96
Rot. Bonds4

About [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate

[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate (PubChem CID 134249432) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
PubChem CID134249432
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
SMILESO=C(OCC1CCN(C(=O)C(F)F)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyQUNIFKZVTGRYRH-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
3-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 23724357
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
CID 2355165
(4-Morpholin-4-yl-4-oxobutyl) benzoate
CID 658750
3-(Dimethylamino)propyl benzoate
CID 2249229
[1-(3-Phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate
CID 57399584
Pyrrolidin-1-yl-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 15996009
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate
CID 171344592
Benzoic acid, p-fluoro-, dipropylaminopropyl ester, hydrochloride
CID 9949
Benzoic acid, p-fluoro, dibutylaminopropyl ester, hydrochloride
CID 9951
3-(Pyrrolidin-1-yl)propyl benzoate--hydrogen chloride (1/1)
CID 48944
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The IUPAC name of [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate (CID 134249432) is [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate.
What is the SMILES notation for [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The canonical SMILES for [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate is O=C(OCC1CCN(C(=O)C(F)F)C1)c1ccccc1.
What is the InChIKey of [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The InChIKey is QUNIFKZVTGRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2.
What are the key properties of [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
[1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate has a molecular weight of 283.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate is sourced from PubChem (CID 134249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).