tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C19H23NO5 — CID 166591950

IUPACtert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(22)20-8-11-7-15(11)16(9-20)24-13-4-5-14-12(6-13)10-23-17(14)21/h4-6,11,15-16H,7-10H2,1-3H3/t11-,15-,16-/m1/s1
InChIKeyFYXFXNATABIFMC-HFBAOOFYSA-N
MW345.40 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 166591950) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID166591950
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(22)20-8-11-7-15(11)16(9-20)24-13-4-5-14-12(6-13)10-23-17(14)21/h4-6,11,15-16H,7-10H2,1-3H3/t11-,15-,16-/m1/s1
InChIKeyFYXFXNATABIFMC-HFBAOOFYSA-N
XLogP2.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
CID 150475226
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate
CID 169079957
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one
CID 169079955
4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidine-1-carboxylic acid
CID 89445047
[(1S,2S)-4,4-dimethyl-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] carbamate
CID 175135895
tert-butyl 2-[7-[(2-methylpropan-2-yl)oxy]-9-oxofluoren-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 57439873
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 122620225
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 3-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)azetidine-1-carboxylate
CID 121301333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 166591950) is tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1.
What is the InChIKey of tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FYXFXNATABIFMC-HFBAOOFYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-19(2,3)25-18(22)20-8-11-7-15(11)16(9-20)24-13-4-5-14-12(6-13)10-23-17(14)21/h4-6,11,15-16H,7-10H2,1-3H3/t11-,15-,16-/m1/s1.
What are the key properties of tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 166591950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).