tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C30H41F3N4O6 — CID 76770037

IUPACtert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C30H41F3N4O6/c1-7-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(10-11-29)26(36)40)25(39)37(18(2)3)19-9-8-13-35(17-19)27(41)43-28(4,5)6/h15-16,18-19H,7-14,17H2,1-6H3,(H,34,38)
InChIKeyCKHKAHMCWFFSHZ-UHFFFAOYSA-N
MW610.67 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 76770037) has the molecular formula C30H41F3N4O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID76770037
Molecular FormulaC30H41F3N4O6
Molecular Weight610.67 g/mol
Exact Mass610.30
IUPAC Nametert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C30H41F3N4O6/c1-7-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(10-11-29)26(36)40)25(39)37(18(2)3)19-9-8-13-35(17-19)27(41)43-28(4,5)6/h15-16,18-19H,7-14,17H2,1-6H3,(H,34,38)
InChIKeyCKHKAHMCWFFSHZ-UHFFFAOYSA-N
XLogP4.74
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 76770037) is tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is CKHKAHMCWFFSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O6/c1-7-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(10-11-29)26(36)40)25(39)37(18(2)3)19-9-8-13-35(17-19)27(41)43-28(4,5)6/h15-16,18-19H,7-14,17H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 610.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 76770037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).