tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

C15H24N2O5 — CID 11449789

IUPACtert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C15H24N2O5/c1-11-13(19)16(10-12(18)21-5)8-6-7-9-17(11)14(20)22-15(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1
InChIKeyMTLCEGDZWINRLY-ZADCQDASSA-N
MW312.37 g/mol
LogP1.18
Rot. Bonds2

About tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 11449789) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID11449789
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C15H24N2O5/c1-11-13(19)16(10-12(18)21-5)8-6-7-9-17(11)14(20)22-15(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1
InChIKeyMTLCEGDZWINRLY-ZADCQDASSA-N
XLogP1.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate with MolForge

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Related Compounds

Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
Boc-N(allyl)Ala-D-Ala-OMe
CID 54234443
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]-N-prop-2-enylcarbamate
CID 139529843
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 139529863
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 139529864
Methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 174872824
tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 10522089
Methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 10522090
Ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetate
CID 10593261
tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 10639836
methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate
CID 10770221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 11449789) is tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is COC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](C)C1=O.
What is the InChIKey of tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is MTLCEGDZWINRLY-ZADCQDASSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-11-13(19)16(10-12(18)21-5)8-6-7-9-17(11)14(20)22-15(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1.
What are the key properties of tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 11449789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).