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

C18H28N2O7 — CID 137487188

IUPAC7-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
SMILESC=CCOC(=O)N1CCOC2C(C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C18H28N2O7/c1-6-8-26-16(22)19-7-9-25-14-12(10-19)11-20(13(14)15(21)24-5)17(23)27-18(2,3)4/h6,12-14H,1,7-11H2,2-5H3/t12-,13?,14?/m0/s1
InChIKeyIVBQHPBSNMGEJM-HSBZDZAISA-N
MW384.43 g/mol
LogP1.42
Rot. Bonds3

About 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

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 (PubChem CID 137487188) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID137487188
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name7-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
SMILESC=CCOC(=O)N1CCOC2C(C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C18H28N2O7/c1-6-8-26-16(22)19-7-9-25-14-12(10-19)11-20(13(14)15(21)24-5)17(23)27-18(2,3)4/h6,12-14H,1,7-11H2,2-5H3/t12-,13?,14?/m0/s1
InChIKeyIVBQHPBSNMGEJM-HSBZDZAISA-N
XLogP1.42
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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
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
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)N1CCOC2C(C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is IVBQHPBSNMGEJM-HSBZDZAISA-N. The full InChI is InChI=1S/C18H28N2O7/c1-6-8-26-16(22)19-7-9-25-14-12(10-19)11-20(13(14)15(21)24-5)17(23)27-18(2,3)4/h6,12-14H,1,7-11H2,2-5H3/t12-,13?,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.43 g/mol, XLogP of 1.42, 3 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 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 is sourced from PubChem (CID 137487188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).