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

C18H30N2O5 — CID 10522089

IUPACtert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C18H30N2O5/c1-13(2)11-14(16(22)24-6)20-10-8-7-9-19(12-15(20)21)17(23)25-18(3,4)5/h7-8,13-14H,9-12H2,1-6H3/b8-7-/t14-/m0/s1
InChIKeyDMZVINORAWNDFC-DANTVBBOSA-N
MW354.45 g/mol
LogP2.21
Rot. Bonds4

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

tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 10522089) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID10522089
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C18H30N2O5/c1-13(2)11-14(16(22)24-6)20-10-8-7-9-19(12-15(20)21)17(23)25-18(3,4)5/h7-8,13-14H,9-12H2,1-6H3/b8-7-/t14-/m0/s1
InChIKeyDMZVINORAWNDFC-DANTVBBOSA-N
XLogP2.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
CID 58649445
tert-butyl (2S)-2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 58649458
Boc-DL-N(Me)Leu-DL-N(Me)Val(3,4-dehydro)-OMe
CID 123207910
2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 163868349
(2R)-4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
CID 10088611
tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 10523063
Boc-N(allyl)Gly-N(allyl)Leu-OMe
CID 10762469
Boc-N(allyl)Leu-N(allyl)Leu-OMe
CID 10789165
Boc-N(allyl)Leu-N(allyl)Gly-OEt
CID 11795058
tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11795856
4-Methyl-2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
CID 21030597

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is COC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is DMZVINORAWNDFC-DANTVBBOSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-13(2)11-14(16(22)24-6)20-10-8-7-9-19(12-15(20)21)17(23)25-18(3,4)5/h7-8,13-14H,9-12H2,1-6H3/b8-7-/t14-/m0/s1.
What are the key properties of tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 10522089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).