2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid

C12H19F2NO4 — CID 103206084

IUPAC2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NCC1CCCC1C(=O)O
InChIInChI=1S/C12H19F2NO4/c13-10(14)7-19-5-4-11(16)15-6-8-2-1-3-9(8)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyJTWXCDNVCBVQRB-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.28
Rot. Bonds8

About 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid

2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 103206084) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID103206084
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NCC1CCCC1C(=O)O
InChIInChI=1S/C12H19F2NO4/c13-10(14)7-19-5-4-11(16)15-6-8-2-1-3-9(8)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyJTWXCDNVCBVQRB-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208406
3-(2,2-difluoroethoxy)-N-[(6-methylpiperidin-3-yl)methyl]propanamide
CID 103206924
3-(2,2-difluoroethoxy)-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 103525061
N-[2-(bromomethyl)cyclopentyl]-3-(2,2-difluoroethoxy)propanamide
CID 106366258
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106294840
N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide
CID 106367115
trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108811024
trans-(1R,2S)-2-(formamidomethyl)cyclopentane-1-carboxylic acid
CID 130649468
3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
CID 103209084
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755881
trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755758

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid (CID 103206084) is 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid is O=C(CCOCC(F)F)NCC1CCCC1C(=O)O.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JTWXCDNVCBVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c13-10(14)7-19-5-4-11(16)15-6-8-2-1-3-9(8)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid?
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103206084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).