1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate

C14H23NO4 — CID 163937381

IUPAC1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-10-7-6-8-11(12(16)18-5)9-15(10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyRNZBBRRTLYMUHN-WDEREUQCSA-N
MW269.34 g/mol
LogP2.36
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate (PubChem CID 163937381) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate
PubChem CID163937381
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-10-7-6-8-11(12(16)18-5)9-15(10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyRNZBBRRTLYMUHN-WDEREUQCSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate (CID 163937381) is 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate is COC(=O)[C@@H]1CC=C[C@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate?
The InChIKey is RNZBBRRTLYMUHN-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-7-6-8-11(12(16)18-5)9-15(10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate is sourced from PubChem (CID 163937381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).