strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide

C14H23NO3Sr — CID 145470366

IUPACstrontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
SMILES[CH3-].[H]/[C-]=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/C.[Sr+2]
InChIInChI=1S/C13H20NO3.CH3.Sr/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5;;/h2,6H,7-9H2,1,3-5H3;1H3;/q2*-1;+2/b11-6-;;
InChIKeyCHTLJTSMNJQAQI-LEOXJOGCSA-N
MW340.96 g/mol
LogP2.59
Rot. Bonds

About strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide

strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide (PubChem CID 145470366) has the molecular formula C14H23NO3Sr and a molecular weight of 340.96 g/mol. Its IUPAC name is strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide.

Molecular Properties

Compound Namestrontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
PubChem CID145470366
Molecular FormulaC14H23NO3Sr
Molecular Weight340.96 g/mol
Exact Mass341.07
IUPAC Namestrontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
SMILES[CH3-].[H]/[C-]=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/C.[Sr+2]
InChIInChI=1S/C13H20NO3.CH3.Sr/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5;;/h2,6H,7-9H2,1,3-5H3;1H3;/q2*-1;+2/b11-6-;;
InChIKeyCHTLJTSMNJQAQI-LEOXJOGCSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.96
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050
Tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
CID 89172844
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145208779
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145470364
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470374
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795
tert-butyl (6E)-6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 169658737
Tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 145208780
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
CID 145470365
tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate
CID 145470367

Frequently Asked Questions

What is the IUPAC name of strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide?
The IUPAC name of strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide (CID 145470366) is strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide.
What is the SMILES notation for strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide?
The canonical SMILES for strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide is [CH3-].[H]/[C-]=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/C.[Sr+2].
What is the InChIKey of strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide?
The InChIKey is CHTLJTSMNJQAQI-LEOXJOGCSA-N. The full InChI is InChI=1S/C13H20NO3.CH3.Sr/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5;;/h2,6H,7-9H2,1,3-5H3;1H3;/q2*-1;+2/b11-6-;;.
What are the key properties of strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide?
strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide has a molecular weight of 340.96 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide is sourced from PubChem (CID 145470366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).