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

C25H33FN2O4 — CID 168884573

IUPACtert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N)c2F)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN2O4/c1-16(2)13-28(24(29)32-25(3,4)5)14-18-11-19-20(31-18)12-21(23(27)22(19)26)30-15-17-9-7-6-8-10-17/h6-10,12,16,18H,11,13-15,27H2,1-5H3
InChIKeyILMDUSNSZPPEMD-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.18
Rot. Bonds7

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

tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate (PubChem CID 168884573) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
PubChem CID168884573
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Nametert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N)c2F)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN2O4/c1-16(2)13-28(24(29)32-25(3,4)5)14-18-11-19-20(31-18)12-21(23(27)22(19)26)30-15-17-9-7-6-8-10-17/h6-10,12,16,18H,11,13-15,27H2,1-5H3
InChIKeyILMDUSNSZPPEMD-UHFFFAOYSA-N
XLogP5.18
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate (CID 168884573) is tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N)c2F)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?
The InChIKey is ILMDUSNSZPPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-16(2)13-28(24(29)32-25(3,4)5)14-18-11-19-20(31-18)12-21(23(27)22(19)26)30-15-17-9-7-6-8-10-17/h6-10,12,16,18H,11,13-15,27H2,1-5H3.
What are the key properties of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate has a molecular weight of 444.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 168884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).