tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C21H28N2O5 — CID 131732970

IUPACtert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCc1c([C@@H](O)CN2CCN(C(=O)OC(C)(C)C)C3CC32)ccc2c1COC2=O
InChIInChI=1S/C21H28N2O5/c1-12-13(5-6-14-15(12)11-27-19(14)25)18(24)10-22-7-8-23(17-9-16(17)22)20(26)28-21(2,3)4/h5-6,16-18,24H,7-11H2,1-4H3/t16?,17?,18-/m0/s1
InChIKeyXPMNAGRVSUXPPW-ABHNRTSZSA-N
MW388.46 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 131732970) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID131732970
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCc1c([C@@H](O)CN2CCN(C(=O)OC(C)(C)C)C3CC32)ccc2c1COC2=O
InChIInChI=1S/C21H28N2O5/c1-12-13(5-6-14-15(12)11-27-19(14)25)18(24)10-22-7-8-23(17-9-16(17)22)20(26)28-21(2,3)4/h5-6,16-18,24H,7-11H2,1-4H3/t16?,17?,18-/m0/s1
InChIKeyXPMNAGRVSUXPPW-ABHNRTSZSA-N
XLogP2.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate with MolForge

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Related Compounds

5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123436555
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123468392
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
CID 140694642
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 121315729
(3S)-6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 71557837
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 131732970) is tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is Cc1c([C@@H](O)CN2CCN(C(=O)OC(C)(C)C)C3CC32)ccc2c1COC2=O.
What is the InChIKey of tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is XPMNAGRVSUXPPW-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12-13(5-6-14-15(12)11-27-19(14)25)18(24)10-22-7-8-23(17-9-16(17)22)20(26)28-21(2,3)4/h5-6,16-18,24H,7-11H2,1-4H3/t16?,17?,18-/m0/s1.
What are the key properties of tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 131732970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).