[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate

C14H17F2NO2 — CID 86724503

IUPAC[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CCC(F)(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C14H17F2NO2/c1-10(18)19-12-7-8-14(15,16)13(12)17-9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyJQQHVUPXBAOLHS-OLZOCXBDSA-N
MW269.29 g/mol
LogP2.51
Rot. Bonds4

About [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate

[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate (PubChem CID 86724503) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate
PubChem CID86724503
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CCC(F)(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C14H17F2NO2/c1-10(18)19-12-7-8-14(15,16)13(12)17-9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyJQQHVUPXBAOLHS-OLZOCXBDSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The IUPAC name of [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate (CID 86724503) is [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate.
What is the SMILES notation for [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The canonical SMILES for [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate is CC(=O)O[C@@H]1CCC(F)(F)[C@H]1NCc1ccccc1.
What is the InChIKey of [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The InChIKey is JQQHVUPXBAOLHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10(18)19-12-7-8-14(15,16)13(12)17-9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
[(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate has a molecular weight of 269.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate is sourced from PubChem (CID 86724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).