tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate

C17H29NO3 — CID 176829815

IUPACtert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate
SMILESC=CCC1(/C=C/OC)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-6-8-17(11-14-20-5)9-7-12-18(13-10-17)15(19)21-16(2,3)4/h6,11,14H,1,7-10,12-13H2,2-5H3/b14-11+
InChIKeyWLQJYBXNCCQHDZ-SDNWHVSQSA-N
MW295.42 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate

tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate (PubChem CID 176829815) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate
PubChem CID176829815
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate
SMILESC=CCC1(/C=C/OC)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-6-8-17(11-14-20-5)9-7-12-18(13-10-17)15(19)21-16(2,3)4/h6,11,14H,1,7-10,12-13H2,2-5H3/b14-11+
InChIKeyWLQJYBXNCCQHDZ-SDNWHVSQSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-formyl-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 176829864
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 3-but-3-enyl-3-hydroxypiperidine-1-carboxylate
CID 71762891
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate (CID 176829815) is tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate is C=CCC1(/C=C/OC)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate?
The InChIKey is WLQJYBXNCCQHDZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-8-17(11-14-20-5)9-7-12-18(13-10-17)15(19)21-16(2,3)4/h6,11,14H,1,7-10,12-13H2,2-5H3/b14-11+.
What are the key properties of tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate?
tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate is sourced from PubChem (CID 176829815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).