cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid

C12H17F4NO3 — CID 106290416

IUPACcis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCC(F)(F)C(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H17F4NO3/c1-2-6-3-7(8(4-6)10(19)20)9(18)17-5-12(15,16)11(13)14/h6-8,11H,2-5H2,1H3,(H,17,18)(H,19,20)/t6?,7-,8+/m0/s1
InChIKeyWHTSSTJEQAEFHU-ZHFSPANRSA-N
MW299.26 g/mol
LogP2.14
Rot. Bonds6

About cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 106290416) has the molecular formula C12H17F4NO3 and a molecular weight of 299.26 g/mol. Its IUPAC name is cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID106290416
Molecular FormulaC12H17F4NO3
Molecular Weight299.26 g/mol
Exact Mass299.11
IUPAC Namecis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCC(F)(F)C(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H17F4NO3/c1-2-6-3-7(8(4-6)10(19)20)9(18)17-5-12(15,16)11(13)14/h6-8,11H,2-5H2,1H3,(H,17,18)(H,19,20)/t6?,7-,8+/m0/s1
InChIKeyWHTSSTJEQAEFHU-ZHFSPANRSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclopentane-1-carboxylic acid
CID 63225906
2-(3,3,3-Trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63226615
2-[(3,3,3-Trifluoropropylamino)methyl]cyclopentane-1-carboxylic acid
CID 65894455
2-[(3,3,3-Trifluoropropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 65897996
2-[(Trifluoroacetamido)methyl]cyclopentane-1-carboxylic acid
CID 65897997
2-[[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 65898154
2-[(4,4,4-Trifluorobutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 65898953
2-[[[2-(2,2,2-Trifluoroethylamino)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 79260846
2-[[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79810819
2-[[(4,4-Difluorocyclohexanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81930677
2-[[[3,3,3-Trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 103309218
2-[[(2,2-Difluoroacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103513352

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid (CID 106290416) is cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid is CCC1C[C@H](C(=O)NCC(F)(F)C(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is WHTSSTJEQAEFHU-ZHFSPANRSA-N. The full InChI is InChI=1S/C12H17F4NO3/c1-2-6-3-7(8(4-6)10(19)20)9(18)17-5-12(15,16)11(13)14/h6-8,11H,2-5H2,1H3,(H,17,18)(H,19,20)/t6?,7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-ethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106290416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).