methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate

C17H26N2O5 — CID 124636317

IUPACmethyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
SMILESCOC(=O)[C@@]12CC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2
InChIInChI=1S/C17H26N2O5/c1-16(2,3)24-15(22)18-12-8-5-6-9-17(14(21)23-4)10-7-11-19(17)13(12)20/h5-6,12H,7-11H2,1-4H3,(H,18,22)/t12-,17-/m0/s1
InChIKeyFRICYTDGKJQNMN-SJCJKPOMSA-N
MW338.40 g/mol
LogP1.76
Rot. Bonds2

About methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate

methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate (PubChem CID 124636317) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate.

Molecular Properties

Compound Namemethyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
PubChem CID124636317
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Namemethyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
SMILESCOC(=O)[C@@]12CC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2
InChIInChI=1S/C17H26N2O5/c1-16(2,3)24-15(22)18-12-8-5-6-9-17(14(21)23-4)10-7-11-19(17)13(12)20/h5-6,12H,7-11H2,1-4H3,(H,18,22)/t12-,17-/m0/s1
InChIKeyFRICYTDGKJQNMN-SJCJKPOMSA-N
XLogP1.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10668008
methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 24749729
6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 24749734
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051563
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264

Frequently Asked Questions

What is the IUPAC name of methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate?
The IUPAC name of methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate (CID 124636317) is methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate.
What is the SMILES notation for methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate?
The canonical SMILES for methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate is COC(=O)[C@@]12CC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2.
What is the InChIKey of methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate?
The InChIKey is FRICYTDGKJQNMN-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-16(2,3)24-15(22)18-12-8-5-6-9-17(14(21)23-4)10-7-11-19(17)13(12)20/h5-6,12H,7-11H2,1-4H3,(H,18,22)/t12-,17-/m0/s1.
What are the key properties of methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate?
methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate is sourced from PubChem (CID 124636317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).