methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate

C17H17F3N2O6 — CID 58376611

IUPACmethyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)OC)cc21
InChIInChI=1S/C17H17F3N2O6/c1-26-13(23)9-7-11-12(8-10(9)17(18,19)20)28-16(3-4-16)14(24)22(11)6-5-21-15(25)27-2/h7-8H,3-6H2,1-2H3,(H,21,25)
InChIKeyVWDBUPCWHJLCSV-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.11
Rot. Bonds4

About methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate

methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate (PubChem CID 58376611) has the molecular formula C17H17F3N2O6 and a molecular weight of 402.33 g/mol. Its IUPAC name is methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate
PubChem CID58376611
Molecular FormulaC17H17F3N2O6
Molecular Weight402.33 g/mol
Exact Mass402.10
IUPAC Namemethyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)OC)cc21
InChIInChI=1S/C17H17F3N2O6/c1-26-13(23)9-7-11-12(8-10(9)17(18,19)20)28-16(3-4-16)14(24)22(11)6-5-21-15(25)27-2/h7-8H,3-6H2,1-2H3,(H,21,25)
InChIKeyVWDBUPCWHJLCSV-UHFFFAOYSA-N
XLogP2.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate?
The IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate (CID 58376611) is methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate is COC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)OC)cc21.
What is the InChIKey of methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate?
The InChIKey is VWDBUPCWHJLCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O6/c1-26-13(23)9-7-11-12(8-10(9)17(18,19)20)28-16(3-4-16)14(24)22(11)6-5-21-15(25)27-2/h7-8H,3-6H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate?
methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate has a molecular weight of 402.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 58376611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).