(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C15H17N3O7 — CID 120629154

IUPAC(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17N3O7/c19-12-2-1-11(18(23)24)6-16(12)7-13(20)17-5-10-8-25-4-3-15(10,9-17)14(21)22/h1-2,6,10H,3-5,7-9H2,(H,21,22)/t10-,15+/m0/s1
InChIKeyRBMVGFHEBVXDIC-ZUZCIYMTSA-N
MW351.32 g/mol
LogP-0.29
Rot. Bonds4

About (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120629154) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120629154
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17N3O7/c19-12-2-1-11(18(23)24)6-16(12)7-13(20)17-5-10-8-25-4-3-15(10,9-17)14(21)22/h1-2,6,10H,3-5,7-9H2,(H,21,22)/t10-,15+/m0/s1
InChIKeyRBMVGFHEBVXDIC-ZUZCIYMTSA-N
XLogP-0.29
TPSA131.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-0.29
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,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627765
(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628459
(3aS,7aS)-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628049
1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 42928816
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345
(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628413
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628456
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120629154) is (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is RBMVGFHEBVXDIC-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H17N3O7/c19-12-2-1-11(18(23)24)6-16(12)7-13(20)17-5-10-8-25-4-3-15(10,9-17)14(21)22/h1-2,6,10H,3-5,7-9H2,(H,21,22)/t10-,15+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 351.32 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120629154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).