7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate

C19H22N2O5 — CID 134953575

IUPAC7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2O[C@@](C#N)(C(=O)OCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H22N2O5/c1-18(2,3)26-17(23)21-9-14-15(10-21)25-19(14,12-20)16(22)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3/t14-,15+,19-/m1/s1
InChIKeyBCYFGHAAMGGNLB-ZRGWGRIASA-N
MW358.39 g/mol
LogP2.26
Rot. Bonds3

About 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate

7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate (PubChem CID 134953575) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate
PubChem CID134953575
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2O[C@@](C#N)(C(=O)OCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H22N2O5/c1-18(2,3)26-17(23)21-9-14-15(10-21)25-19(14,12-20)16(22)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3/t14-,15+,19-/m1/s1
InChIKeyBCYFGHAAMGGNLB-ZRGWGRIASA-N
XLogP2.26
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 640403
Methyl 4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041912
1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
CID 16756738
(2S,4R)-2-Benzyl 1-methyl 4-(2-ethoxy-2-oxoethoxy)pyrrolidine-1,2-dicarboxylate
CID 89711781
Benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate
CID 121340288
Dibenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
CID 134209800
dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
CID 134209947
1-O-benzyl 2-O-propan-2-yl (2R)-2-ethoxypyrrolidine-1,2-dicarboxylate
CID 140205721
1-O-benzyl 2-O-propan-2-yl (2R)-2-methoxypyrrolidine-1,2-dicarboxylate
CID 140205726
(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 140516574
2-[(3S,4R)-1-phenylmethoxycarbonyl-4-propan-2-yloxypyrrolidin-3-yl]acetic acid
CID 144147329
1-O-benzyl 2-O-methyl (2R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
CID 153712266

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate (CID 134953575) is 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H]2O[C@@](C#N)(C(=O)OCc3ccccc3)[C@@H]2C1.
What is the InChIKey of 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate?
The InChIKey is BCYFGHAAMGGNLB-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H22N2O5/c1-18(2,3)26-17(23)21-9-14-15(10-21)25-19(14,12-20)16(22)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3/t14-,15+,19-/m1/s1.
What are the key properties of 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate?
7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate is sourced from PubChem (CID 134953575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).