benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate

C23H30N2O6 — CID 46930816

IUPACbenzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)24-18-13-17(26)11-9-16-10-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15/h4-8,16,18-19H,9-14H2,1-3H3,(H,24,29)/t16-,18-,19-/m0/s1
InChIKeyWDRKPHGHOOAMNK-WDSOQIARSA-N
MW430.50 g/mol
LogP2.74
Rot. Bonds4

About benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate

benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate (PubChem CID 46930816) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
PubChem CID46930816
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namebenzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)24-18-13-17(26)11-9-16-10-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15/h4-8,16,18-19H,9-14H2,1-3H3,(H,24,29)/t16-,18-,19-/m0/s1
InChIKeyWDRKPHGHOOAMNK-WDSOQIARSA-N
XLogP2.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate with MolForge

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Related Compounds

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
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
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
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
CID 176895709
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
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 (2S,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108
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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate?
The IUPAC name of benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate (CID 46930816) is benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate.
What is the SMILES notation for benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate?
The canonical SMILES for benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate is CC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.
What is the InChIKey of benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate?
The InChIKey is WDRKPHGHOOAMNK-WDSOQIARSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)24-18-13-17(26)11-9-16-10-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15/h4-8,16,18-19H,9-14H2,1-3H3,(H,24,29)/t16-,18-,19-/m0/s1.
What are the key properties of benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate?
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate is sourced from PubChem (CID 46930816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).