1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride

C65H114ClN5O20 — CID 159936513

IUPAC1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCNCC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1O.Cl
InChIInChI=1S/C14H25NO5.C14H23NO5.C14H25NO4.C14H23NO4.C9H17NO2.ClH/c2*1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;2*1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4;1-2-12-9(11)8-4-3-6-10-7-5-8;/h10-11,16H,5-9H2,1-4H3;10H,5-9H2,1-4H3;11H,5-10H2,1-4H3;7H,5-6,8-10H2,1-4H3;8,10H,2-7H2,1H3;1H/t10-,11+;;;;;/m0...../s1
InChIKeyOEAUDJPBFSZANN-WQYSMJNESA-N
MW1321.09 g/mol
LogP9.78
Rot. Bonds10

About 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride

1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride (PubChem CID 159936513) has the molecular formula C65H114ClN5O20 and a molecular weight of 1321.09 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride
PubChem CID159936513
Molecular FormulaC65H114ClN5O20
Molecular Weight1321.09 g/mol
Exact Mass1319.77
IUPAC Name1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCNCC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1O.Cl
InChIInChI=1S/C14H25NO5.C14H23NO5.C14H25NO4.C14H23NO4.C9H17NO2.ClH/c2*1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;2*1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4;1-2-12-9(11)8-4-3-6-10-7-5-8;/h10-11,16H,5-9H2,1-4H3;10H,5-9H2,1-4H3;11H,5-10H2,1-4H3;7H,5-6,8-10H2,1-4H3;8,10H,2-7H2,1H3;1H/t10-,11+;;;;;/m0...../s1
InChIKeyOEAUDJPBFSZANN-WQYSMJNESA-N
XLogP9.78
TPSA298.99 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.09
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride with MolForge

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 158843375
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
CID 54422589
CID 158531875
CID 158531875

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride (CID 159936513) is 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride is CCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCCNCC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1O.Cl.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride?
The InChIKey is OEAUDJPBFSZANN-WQYSMJNESA-N. The full InChI is InChI=1S/C14H25NO5.C14H23NO5.C14H25NO4.C14H23NO4.C9H17NO2.ClH/c2*1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;2*1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4;1-2-12-9(11)8-4-3-6-10-7-5-8;/h10-11,16H,5-9H2,1-4H3;10H,5-9H2,1-4H3;11H,5-10H2,1-4H3;7H,5-6,8-10H2,1-4H3;8,10H,2-7H2,1H3;1H/t10-,11+;;;;;/m0...../s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride?
1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride has a molecular weight of 1321.09 g/mol, XLogP of 9.78, 10 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride is sourced from PubChem (CID 159936513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).