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

C14H17F2NO2 — CID 90236272

IUPAC[(1S,2R)-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+/m0/s1
InChIKeyJQQHVUPXBAOLHS-QWHCGFSZSA-N
MW269.29 g/mol
LogP2.51
Rot. Bonds4

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

[(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate (PubChem CID 90236272) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate
PubChem CID90236272
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name[(1S,2R)-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+/m0/s1
InChIKeyJQQHVUPXBAOLHS-QWHCGFSZSA-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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Related Compounds

(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746777
(4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746785
(2-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746787
Ethyl 2-[(1-phenylethyl)amino]acetate
CID 6917064
N-((1R)-1-Phenylethyl)glycine ethyl ester
CID 6455333
1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
CID 832718
(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156813
3-(Benzylamino)-5-methyloxolan-2-one;hydrochloride
CID 71455997
(2R)-3-methyl-2-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]-2H-furan-5-one
CID 56833980
1-(Tetrahydrofuran-2-yl)-N-(2-(trifluoromethyl)benzyl)methanamine
CID 5295038
(4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156807
methyl (2R)-2-(benzylamino)-4,4,4-trifluorobutanoate
CID 15487551

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The IUPAC name of [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate (CID 90236272) is [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate.
What is the SMILES notation for [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The canonical SMILES for [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate is CC(=O)O[C@H]1CCC(F)(F)[C@@H]1NCc1ccccc1.
What is the InChIKey of [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
The InChIKey is JQQHVUPXBAOLHS-QWHCGFSZSA-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+/m0/s1.
What are the key properties of [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate?
[(1S,2R)-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 [(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate is sourced from PubChem (CID 90236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).