3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate

C16H27NO4 — CID 166688542

IUPAC3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
SMILESC/C=C\COC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-5-6-11-20-14(18)13-9-7-8-10-17(12-13)15(19)21-16(2,3)4/h5-6,13H,7-12H2,1-4H3/b6-5-
InChIKeyMMLFRKOUJPAFGN-WAYWQWQTSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds3

About 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate

3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate (PubChem CID 166688542) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
PubChem CID166688542
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
SMILESC/C=C\COC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-5-6-11-20-14(18)13-9-7-8-10-17(12-13)15(19)21-16(2,3)4/h5-6,13H,7-12H2,1-4H3/b6-5-
InChIKeyMMLFRKOUJPAFGN-WAYWQWQTSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 157231399
2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
CID 176691417
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 158843375
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758

Frequently Asked Questions

What is the IUPAC name of 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate?
The IUPAC name of 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate (CID 166688542) is 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate is C/C=C\COC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate?
The InChIKey is MMLFRKOUJPAFGN-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-6-11-20-14(18)13-9-7-8-10-17(12-13)15(19)21-16(2,3)4/h5-6,13H,7-12H2,1-4H3/b6-5-.
What are the key properties of 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate?
3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate is sourced from PubChem (CID 166688542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).