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

C22H38N2O6 — CID 166855848

IUPAC7-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
SMILESCOC(=O)[C@@H]1[C@@H]2OCC[C@@H](CCCN3CCOCC3)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O6/c1-22(2,3)30-21(26)24-15-17-14-16(6-5-8-23-9-12-28-13-10-23)7-11-29-19(17)18(24)20(25)27-4/h16-19H,5-15H2,1-4H3/t16-,17+,18+,19-/m1/s1
InChIKeyWVPDWWKERBQAPK-YDZRNGNQSA-N
MW426.55 g/mol
LogP2.30
Rot. Bonds5

About 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

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 (PubChem CID 166855848) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID166855848
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Name7-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
SMILESCOC(=O)[C@@H]1[C@@H]2OCC[C@@H](CCCN3CCOCC3)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O6/c1-22(2,3)30-21(26)24-15-17-14-16(6-5-8-23-9-12-28-13-10-23)7-11-29-19(17)18(24)20(25)27-4/h16-19H,5-15H2,1-4H3/t16-,17+,18+,19-/m1/s1
InChIKeyWVPDWWKERBQAPK-YDZRNGNQSA-N
XLogP2.30
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
tert-butyl 3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanoate
CID 56800818
tert-butyl 4-(2-morpholin-4-ylethylamino)piperidine-1-carboxylate
CID 103618127
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
CID 126846352
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 174087370
tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 169247167
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H]2OCC[C@@H](CCCN3CCOCC3)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-(3-morpholin-4-ylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The InChIKey is WVPDWWKERBQAPK-YDZRNGNQSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-22(2,3)30-21(26)24-15-17-14-16(6-5-8-23-9-12-28-13-10-23)7-11-29-19(17)18(24)20(25)27-4/h16-19H,5-15H2,1-4H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166855848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).