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

C16H25NO5 — CID 58667937

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCC=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,11,13H,5-6,8-10H2,1-4H3/t13-/m0/s1
InChIKeyHGXJCXQYQGUSFK-ZDUSSCGKSA-N
MW311.38 g/mol
LogP2.46
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 58667937) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID58667937
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCC=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,11,13H,5-6,8-10H2,1-4H3/t13-/m0/s1
InChIKeyHGXJCXQYQGUSFK-ZDUSSCGKSA-N
XLogP2.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate with MolForge

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Related Compounds

1-(tert-Butyl) 2-ethyl (S)-4-methyl-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 54234952
1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667929
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58932163
1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667928
1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667935
1-O-tert-butyl 2-O-methyl (4Z)-4-propylidenepiperidine-1,2-dicarboxylate
CID 69221991
4-Propylidene-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69221993
1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 69223117
1-O-tert-butyl 2-O-methyl (3Z)-3-propylidenepiperidine-1,2-dicarboxylate
CID 69361475
1-O-tert-butyl 2-O-methyl 3-propylidenepiperidine-1,2-dicarboxylate
CID 69361478
1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 69423521
1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 71096049

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 58667937) is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C(CCC=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is HGXJCXQYQGUSFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,11,13H,5-6,8-10H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.46, 4 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-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 58667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).