butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C16H22N4O4 — CID 172859664

IUPACbutan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCCC(C)OC(=O)N1CC2CN(c3ccc([N+](=O)[O-])nc3)CC2C1
InChIInChI=1S/C16H22N4O4/c1-3-11(2)24-16(21)19-9-12-7-18(8-13(12)10-19)14-4-5-15(17-6-14)20(22)23/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyZEHHYZRCRISUNY-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.29
Rot. Bonds4

About butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 172859664) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID172859664
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namebutan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCCC(C)OC(=O)N1CC2CN(c3ccc([N+](=O)[O-])nc3)CC2C1
InChIInChI=1S/C16H22N4O4/c1-3-11(2)24-16(21)19-9-12-7-18(8-13(12)10-19)14-4-5-15(17-6-14)20(22)23/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyZEHHYZRCRISUNY-UHFFFAOYSA-N
XLogP2.29
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
CID 4780110
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
CID 162681713
3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
CID 68865702
4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43188359
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
CID 163911964
CID 163911964
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
CID 154846936
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 172859664) is butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CCC(C)OC(=O)N1CC2CN(c3ccc([N+](=O)[O-])nc3)CC2C1.
What is the InChIKey of butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is ZEHHYZRCRISUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-11(2)24-16(21)19-9-12-7-18(8-13(12)10-19)14-4-5-15(17-6-14)20(22)23/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(6-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 172859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).