tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C17H24N4O5 — CID 118253104

IUPACtert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-17(2,3)26-16(22)19-9-11-7-8-20(13(11)10-19)14-6-5-12(21(23)24)15(18-14)25-4/h5-6,11,13H,7-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyKYSPCEYWIHSBOO-YPMHNXCESA-N
MW364.40 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 118253104) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID118253104
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-17(2,3)26-16(22)19-9-11-7-8-20(13(11)10-19)14-6-5-12(21(23)24)15(18-14)25-4/h5-6,11,13H,7-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyKYSPCEYWIHSBOO-YPMHNXCESA-N
XLogP2.44
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 118253107
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)
CID 158707590
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 1-[6-[(2-methylphenyl)methylcarbamoyl]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 67265814
tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033535
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 118253104) is tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is COc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is KYSPCEYWIHSBOO-YPMHNXCESA-N. The full InChI is InChI=1S/C17H24N4O5/c1-17(2,3)26-16(22)19-9-11-7-8-20(13(11)10-19)14-6-5-12(21(23)24)15(18-14)25-4/h5-6,11,13H,7-10H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118253104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).