5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid

C17H24F3NO5 — CID 167806558

IUPAC5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)NCCC(CC(=O)O)C(F)(F)F)CC=CC1
InChIInChI=1S/C17H24F3NO5/c1-15(2,3)26-14(25)16(7-4-5-8-16)13(24)21-9-6-11(10-12(22)23)17(18,19)20/h4-5,11H,6-10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMGPNJJLFHUNGOI-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.82
Rot. Bonds7

About 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid

5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid (PubChem CID 167806558) has the molecular formula C17H24F3NO5 and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid
PubChem CID167806558
Molecular FormulaC17H24F3NO5
Molecular Weight379.38 g/mol
Exact Mass379.16
IUPAC Name5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)NCCC(CC(=O)O)C(F)(F)F)CC=CC1
InChIInChI=1S/C17H24F3NO5/c1-15(2,3)26-14(25)16(7-4-5-8-16)13(24)21-9-6-11(10-12(22)23)17(18,19)20/h4-5,11H,6-10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMGPNJJLFHUNGOI-UHFFFAOYSA-N
XLogP2.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
CID 50986501
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
1-(3-methylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096934
tert-butyl N-[5-[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
CID 170947928
tert-butyl N-[5-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]-5-oxo-3-(trifluoromethyl)pentyl]carbamate
CID 170947926
tert-butyl 1-[2-[2-(1,3,2-dioxazol-2-yl)ethoxy]ethylcarbamoyl]cyclobutane-1-carboxylate
CID 170560227
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
5-pyrrolidin-1-yl-3-(trifluoromethyl)pentanoic acid
CID 82534866

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid (CID 167806558) is 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid is CC(C)(C)OC(=O)C1(C(=O)NCCC(CC(=O)O)C(F)(F)F)CC=CC1.
What is the InChIKey of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid?
The InChIKey is MGPNJJLFHUNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO5/c1-15(2,3)26-14(25)16(7-4-5-8-16)13(24)21-9-6-11(10-12(22)23)17(18,19)20/h4-5,11H,6-10H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid?
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid has a molecular weight of 379.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopent-3-ene-1-carbonyl]amino]-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 167806558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).