(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H19N3O6 — CID 122063131

IUPAC(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-9-6-11(14(20)25-2)12(19(23)24)13(17-9)18-7-10-4-3-5-16(10,8-18)15(21)22/h6,10H,3-5,7-8H2,1-2H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyXECCRWBSAUXIMM-MGPLVRAMSA-N
MW349.34 g/mol
LogP1.78
Rot. Bonds4

About (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063131) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063131
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-9-6-11(14(20)25-2)12(19(23)24)13(17-9)18-7-10-4-3-5-16(10,8-18)15(21)22/h6,10H,3-5,7-8H2,1-2H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyXECCRWBSAUXIMM-MGPLVRAMSA-N
XLogP1.78
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate
CID 136561920
methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
CID 136542248
(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 137168796
(3aS,6aR)-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063173
methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450114
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063131) is (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COC(=O)c1cc(C)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XECCRWBSAUXIMM-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9-6-11(14(20)25-2)12(19(23)24)13(17-9)18-7-10-4-3-5-16(10,8-18)15(21)22/h6,10H,3-5,7-8H2,1-2H3,(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).