methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H17F3N2O3 — CID 79210406

IUPACmethyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1C=CC(N)C1
InChIInChI=1S/C12H17F3N2O3/c1-20-10(18)4-5-17(7-12(13,14)15)11(19)8-2-3-9(16)6-8/h2-3,8-9H,4-7,16H2,1H3
InChIKeySVQWVKDNJHISCY-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 79210406) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID79210406
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1C=CC(N)C1
InChIInChI=1S/C12H17F3N2O3/c1-20-10(18)4-5-17(7-12(13,14)15)11(19)8-2-3-9(16)6-8/h2-3,8-9H,4-7,16H2,1H3
InChIKeySVQWVKDNJHISCY-UHFFFAOYSA-N
XLogP0.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate with MolForge

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Related Compounds

(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 91202602
4-amino-N-methyl-N-(3,3,3-trifluoropropyl)cyclopent-2-ene-1-carboxamide
CID 79207067
4-amino-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79208280
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210324
4-amino-N-propyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210325
4-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210889
4-amino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210961
4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211046
4-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211124
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211204
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211268
4-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 79210406) is methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C1C=CC(N)C1.
What is the InChIKey of methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is SVQWVKDNJHISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-20-10(18)4-5-17(7-12(13,14)15)11(19)8-2-3-9(16)6-8/h2-3,8-9H,4-7,16H2,1H3.
What are the key properties of methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 294.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 79210406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).