cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate

C12H10F5NO2 — CID 87764987

IUPACcis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate
SMILESN[C@H]1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)4-2-1-3-5(4)18/h4-5H,1-3,18H2/t4-,5+/m1/s1
InChIKeyFOIAEKDEGKAKNV-UHNVWZDZSA-N
MW295.21 g/mol
LogP2.41
Rot. Bonds2

About cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate

cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate (PubChem CID 87764987) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate
PubChem CID87764987
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Namecis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate
SMILESN[C@H]1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)4-2-1-3-5(4)18/h4-5H,1-3,18H2/t4-,5+/m1/s1
InChIKeyFOIAEKDEGKAKNV-UHNVWZDZSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate
CID 22123765
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
1-[(1S,2R)-2-aminocyclopentyl]butan-1-one
CID 178190862
cis-(2,2,2-trifluoroacetyl) (1S,2R)-2-aminocyclopentane-1-carboxylate
CID 118354192
(3-methoxycyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64818037
carbamoyl 2-aminocyclohexane-1-carboxylate
CID 91289585
cyclohexyl 2-aminocyclohexane-1-carboxylate
CID 64816672
trans-(1S,2S)-2-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 56971751
cis-(1S,2R)-2-aminocyclopentane-1-carboxamide;hydrochloride
CID 122236355
2-amino-N,N-dimethylcyclopentane-1-carboxamide
CID 59215971
methyl 3-amino-2-methoxycyclohexane-1-carboxylate
CID 131114031

Frequently Asked Questions

What is the IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate?
The IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate (CID 87764987) is cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate.
What is the SMILES notation for cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate?
The canonical SMILES for cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate is N[C@H]1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate?
The InChIKey is FOIAEKDEGKAKNV-UHNVWZDZSA-N. The full InChI is InChI=1S/C12H10F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)4-2-1-3-5(4)18/h4-5H,1-3,18H2/t4-,5+/m1/s1.
What are the key properties of cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate?
cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate has a molecular weight of 295.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,4,5,6-pentafluorophenyl) (1R,2S)-2-aminocyclopentane-1-carboxylate is sourced from PubChem (CID 87764987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).