tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate

C14H24N2O2 — CID 155973668

IUPACtert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
SMILESC#CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-6-12(2)15-8-7-9-16(11-10-15)13(17)18-14(3,4)5/h1,12H,7-11H2,2-5H3
InChIKeyMSAOXJMOTMGHEE-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate

tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate (PubChem CID 155973668) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
PubChem CID155973668
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
SMILESC#CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-6-12(2)15-8-7-9-16(11-10-15)13(17)18-14(3,4)5/h1,12H,7-11H2,2-5H3
InChIKeyMSAOXJMOTMGHEE-UHFFFAOYSA-N
XLogP1.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
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tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
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tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate
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tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate (CID 155973668) is tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate is C#CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate?
The InChIKey is MSAOXJMOTMGHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-6-12(2)15-8-7-9-16(11-10-15)13(17)18-14(3,4)5/h1,12H,7-11H2,2-5H3.
What are the key properties of tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate?
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 155973668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).