ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate

C16H28N2O4 — CID 71305475

IUPACditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O4/c1-12-10-17(13(19)21-15(2,3)4)8-9-18(11-12)14(20)22-16(5,6)7/h1,8-11H2,2-7H3
InChIKeyGZYVFRGOAGIHKA-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.03
Rot. Bonds

About ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate

ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate (PubChem CID 71305475) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
PubChem CID71305475
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O4/c1-12-10-17(13(19)21-15(2,3)4)8-9-18(11-12)14(20)22-16(5,6)7/h1,8-11H2,2-7H3
InChIKeyGZYVFRGOAGIHKA-UHFFFAOYSA-N
XLogP3.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.03
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

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CID 55269097
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tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
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tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-(methylideneamino)piperazine-1-carboxylate
CID 155157798
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
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CID 86276531

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate (CID 71305475) is ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate is C=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate?
The InChIKey is GZYVFRGOAGIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-12-10-17(13(19)21-15(2,3)4)8-9-18(11-12)14(20)22-16(5,6)7/h1,8-11H2,2-7H3.
What are the key properties of ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate?
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate is sourced from PubChem (CID 71305475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).