[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate

C26H35F3N2O3 — CID 142338717

IUPAC[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1.CC/C=C\c1ccccc1
InChIInChI=1S/C16H23F3N2O3.C10H12/c1-14(2,3)24-13(23)20-8-15(9-20)6-11(7-15)21(10-4-5-10)12(22)16(17,18)19;1-2-3-7-10-8-5-4-6-9-10/h10-11H,4-9H2,1-3H3;3-9H,2H2,1H3/b;7-3-
InChIKeyUEQSLQQBZSATKH-KEAXFFGOSA-N
MW480.57 g/mol
LogP6.05
Rot. Bonds4

About [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate

[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 142338717) has the molecular formula C26H35F3N2O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID142338717
Molecular FormulaC26H35F3N2O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1.CC/C=C\c1ccccc1
InChIInChI=1S/C16H23F3N2O3.C10H12/c1-14(2,3)24-13(23)20-8-15(9-20)6-11(7-15)21(10-4-5-10)12(22)16(17,18)19;1-2-3-7-10-8-5-4-6-9-10/h10-11H,4-9H2,1-3H3;3-9H,2H2,1H3/b;7-3-
InChIKeyUEQSLQQBZSATKH-KEAXFFGOSA-N
XLogP6.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 142338717) is [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1.CC/C=C\c1ccccc1.
What is the InChIKey of [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is UEQSLQQBZSATKH-KEAXFFGOSA-N. The full InChI is InChI=1S/C16H23F3N2O3.C10H12/c1-14(2,3)24-13(23)20-8-15(9-20)6-11(7-15)21(10-4-5-10)12(22)16(17,18)19;1-2-3-7-10-8-5-4-6-9-10/h10-11H,4-9H2,1-3H3;3-9H,2H2,1H3/b;7-3-.
What are the key properties of [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 142338717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).