tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

C16H26N2O5 — CID 10639836

IUPACtert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCC(C)OC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H26N2O5/c1-12(2)22-14(20)11-17-8-6-7-9-18(10-13(17)19)15(21)23-16(3,4)5/h6-7,12H,8-11H2,1-5H3/b7-6-
InChIKeyFSGBTWBTXRJIHN-SREVYHEPSA-N
MW326.39 g/mol
LogP1.57
Rot. Bonds3

About tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 10639836) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID10639836
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCC(C)OC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H26N2O5/c1-12(2)22-14(20)11-17-8-6-7-9-18(10-13(17)19)15(21)23-16(3,4)5/h6-7,12H,8-11H2,1-5H3/b7-6-
InChIKeyFSGBTWBTXRJIHN-SREVYHEPSA-N
XLogP1.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(allyl(tert-butoxycarbonyl)amino)acetate
CID 10681689
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
tert-butyl N-(2-morpholin-4-yl-2-oxoethyl)-N-prop-2-enylcarbamate
CID 90025530
Methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 10522090
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-prop-1-enyl]amino]acetyl]-prop-2-enylamino]acetate
CID 10592229
Ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetate
CID 10593261
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
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate
CID 10782378
tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 10805066
methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate
CID 10841622
Ethyl 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-ethylamino]acetate
CID 61940342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 10639836) is tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is CC(C)OC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is FSGBTWBTXRJIHN-SREVYHEPSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-12(2)22-14(20)11-17-8-6-7-9-18(10-13(17)19)15(21)23-16(3,4)5/h6-7,12H,8-11H2,1-5H3/b7-6-.
What are the key properties of tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 10639836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).