tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate

C27H34FN3O7S — CID 168884470

IUPACtert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN3O7S/c1-17(2)13-30(26(33)38-27(3,4)5)14-19-11-20-21(37-19)12-22(36-16-18-9-7-6-8-10-18)25(24(20)28)31-15-23(32)29-39(31,34)35/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,29,32)
InChIKeyFVJXCYKSXPBOBJ-UHFFFAOYSA-N
MW563.65 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate (PubChem CID 168884470) has the molecular formula C27H34FN3O7S and a molecular weight of 563.65 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate
PubChem CID168884470
Molecular FormulaC27H34FN3O7S
Molecular Weight563.65 g/mol
Exact Mass563.21
IUPAC Nametert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN3O7S/c1-17(2)13-30(26(33)38-27(3,4)5)14-19-11-20-21(37-19)12-22(36-16-18-9-7-6-8-10-18)25(24(20)28)31-15-23(32)29-39(31,34)35/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,29,32)
InChIKeyFVJXCYKSXPBOBJ-UHFFFAOYSA-N
XLogP3.78
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate (CID 168884470) is tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?
The InChIKey is FVJXCYKSXPBOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O7S/c1-17(2)13-30(26(33)38-27(3,4)5)14-19-11-20-21(37-19)12-22(36-16-18-9-7-6-8-10-18)25(24(20)28)31-15-23(32)29-39(31,34)35/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate has a molecular weight of 563.65 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 168884470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).