3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate

C15H20F3NO6 — CID 44825460

IUPAC3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@H](OC(=O)CC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H20F3NO6/c1-14(2,3)25-13(22)19-9-4-5-10(6-9)24-12(21)7-11(20)23-8-15(16,17)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,22)/t9-,10-/m0/s1
InChIKeyHSUZXGUKFHNNAU-UWVGGRQHSA-N
MW367.32 g/mol
LogP2.25
Rot. Bonds5

About 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate

3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate (PubChem CID 44825460) has the molecular formula C15H20F3NO6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate.

Molecular Properties

Compound Name3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate
PubChem CID44825460
Molecular FormulaC15H20F3NO6
Molecular Weight367.32 g/mol
Exact Mass367.12
IUPAC Name3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@H](OC(=O)CC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H20F3NO6/c1-14(2,3)25-13(22)19-9-4-5-10(6-9)24-12(21)7-11(20)23-8-15(16,17)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,22)/t9-,10-/m0/s1
InChIKeyHSUZXGUKFHNNAU-UWVGGRQHSA-N
XLogP2.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate?
The IUPAC name of 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate (CID 44825460) is 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate.
What is the SMILES notation for 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate?
The canonical SMILES for 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate is CC(C)(C)OC(=O)N[C@H]1C=C[C@H](OC(=O)CC(=O)OCC(F)(F)F)C1.
What is the InChIKey of 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate?
The InChIKey is HSUZXGUKFHNNAU-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H20F3NO6/c1-14(2,3)25-13(22)19-9-4-5-10(6-9)24-12(21)7-11(20)23-8-15(16,17)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,22)/t9-,10-/m0/s1.
What are the key properties of 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate?
3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate has a molecular weight of 367.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 1-O-(2,2,2-trifluoroethyl) propanedioate is sourced from PubChem (CID 44825460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).