methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C16H26N2O5 — CID 134969600

IUPACmethyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-11-7-5-6-10-8-9-12(14(20)22-4)18(10)13(11)19/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11-,12-/m0/s1
InChIKeyOIIOGKCRACRASR-SRVKXCTJSA-N
MW326.39 g/mol
LogP1.60
Rot. Bonds2

About methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 134969600) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID134969600
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-11-7-5-6-10-8-9-12(14(20)22-4)18(10)13(11)19/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11-,12-/m0/s1
InChIKeyOIIOGKCRACRASR-SRVKXCTJSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,6S,9aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 12184601
tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11624558
(5S,8S,10aR)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 24953658
methyl (5S,8S,10aR)-3-(2-fluoroacetyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 171789965
tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 46896205
6-[2-(Methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 90753745
methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 102385345
tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 10499271
tert-butyl (3S,6S,8aS)-6-((tert-butoxycarbonyl)amino)-5-oxooctahydroindolizine-3-carboxylate
CID 10522091
tert-butyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10570128
tert-butyl (3S,6S,9aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 10619039
tert-butyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 10737757

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 134969600) is methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is OIIOGKCRACRASR-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-11-7-5-6-10-8-9-12(14(20)22-4)18(10)13(11)19/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11-,12-/m0/s1.
What are the key properties of methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 134969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).