tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C24H32FN3O7 — CID 138594932

IUPACtert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOc1cc(F)c2c(c1)C(=O)OC21CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32FN3O7/c1-22(2,3)34-20(30)26-19(27-21(31)35-23(4,5)6)28-10-8-24(9-11-28)17-15(18(29)33-24)12-14(32-7)13-16(17)25/h12-13H,8-11H2,1-7H3,(H,26,27,30,31)
InChIKeyPPZZJIYEIRMQML-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 138594932) has the molecular formula C24H32FN3O7 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID138594932
Molecular FormulaC24H32FN3O7
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Nametert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOc1cc(F)c2c(c1)C(=O)OC21CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32FN3O7/c1-22(2,3)34-20(30)26-19(27-21(31)35-23(4,5)6)28-10-8-24(9-11-28)17-15(18(29)33-24)12-14(32-7)13-16(17)25/h12-13H,8-11H2,1-7H3,(H,26,27,30,31)
InChIKeyPPZZJIYEIRMQML-UHFFFAOYSA-N
XLogP4.11
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 138594932) is tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is COc1cc(F)c2c(c1)C(=O)OC21CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is PPZZJIYEIRMQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O7/c1-22(2,3)34-20(30)26-19(27-21(31)35-23(4,5)6)28-10-8-24(9-11-28)17-15(18(29)33-24)12-14(32-7)13-16(17)25/h12-13H,8-11H2,1-7H3,(H,26,27,30,31).
What are the key properties of tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 493.53 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-fluoro-5-methoxy-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 138594932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).