7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

C16H27NO5 — CID 166855846

IUPAC7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC[C@@H](C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-10-6-7-21-13-11(8-10)9-17(12(13)14(18)20-5)15(19)22-16(2,3)4/h10-13H,6-9H2,1-5H3/t10-,11+,12+,13-/m1/s1
InChIKeyLBSFUMOYJLGYPF-MROQNXINSA-N
MW313.39 g/mol
LogP2.21
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (PubChem CID 166855846) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
PubChem CID166855846
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC[C@@H](C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-10-6-7-21-13-11(8-10)9-17(12(13)14(18)20-5)15(19)22-16(2,3)4/h10-13H,6-9H2,1-5H3/t10-,11+,12+,13-/m1/s1
InChIKeyLBSFUMOYJLGYPF-MROQNXINSA-N
XLogP2.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 137487130
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-(3-morpholin-4-ylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855848
7-O-tert-butyl 8-O-methyl 4-O-prop-2-enyl (5aS)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-4,7,8-tricarboxylate
CID 137487188
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 168819895
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (CID 166855846) is 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is COC(=O)[C@@H]1[C@@H]2OCC[C@@H](C)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The InChIKey is LBSFUMOYJLGYPF-MROQNXINSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10-6-7-21-13-11(8-10)9-17(12(13)14(18)20-5)15(19)22-16(2,3)4/h10-13H,6-9H2,1-5H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is sourced from PubChem (CID 166855846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).