methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C19H30N2O5 — CID 155152709

IUPACmethyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CCNCC(/C=C(/C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H30N2O5/c1-12(17(23)26-19(2,3)4)10-13-11-20-9-8-14-6-7-15(18(24)25-5)21(14)16(13)22/h10,13-15,20H,6-9,11H2,1-5H3/b12-10-/t13?,14?,15-/m0/s1
InChIKeyCUUOSFBXBSPORO-MCKFJUNOSA-N
MW366.46 g/mol
LogP1.42
Rot. Bonds3

About methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 155152709) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID155152709
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namemethyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CCNCC(/C=C(/C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H30N2O5/c1-12(17(23)26-19(2,3)4)10-13-11-20-9-8-14-6-7-15(18(24)25-5)21(14)16(13)22/h10,13-15,20H,6-9,11H2,1-5H3/b12-10-/t13?,14?,15-/m0/s1
InChIKeyCUUOSFBXBSPORO-MCKFJUNOSA-N
XLogP1.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Related Compounds

methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 175920656
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
CID 77469818
methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 174089924
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
CID 86325147

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 155152709) is methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@@H]1CCC2CCNCC(/C=C(/C)C(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is CUUOSFBXBSPORO-MCKFJUNOSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-12(17(23)26-19(2,3)4)10-13-11-20-9-8-14-6-7-15(18(24)25-5)21(14)16(13)22/h10,13-15,20H,6-9,11H2,1-5H3/b12-10-/t13?,14?,15-/m0/s1.
What are the key properties of methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 155152709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).