1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

C17H29NO5 — CID 58667935

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOCCCC1=CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(20)18-11-10-13(7-6-12-21-4)8-9-14(18)15(19)22-5/h8,14H,6-7,9-12H2,1-5H3/t14-/m0/s1
InChIKeyZBMINUICPJIFKZ-AWEZNQCLSA-N
MW327.42 g/mol
LogP2.91
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 58667935) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID58667935
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOCCCC1=CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(20)18-11-10-13(7-6-12-21-4)8-9-14(18)15(19)22-5/h8,14H,6-7,9-12H2,1-5H3/t14-/m0/s1
InChIKeyZBMINUICPJIFKZ-AWEZNQCLSA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 58667935) is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COCCCC1=CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is ZBMINUICPJIFKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29NO5/c1-17(2,3)23-16(20)18-11-10-13(7-6-12-21-4)8-9-14(18)15(19)22-5/h8,14H,6-7,9-12H2,1-5H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 58667935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).