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

C14H17N3O4 — CID 122063268

IUPAC(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C14H17N3O4/c1-9-4-5-11(17(20)21)12(15-9)16-7-10-3-2-6-14(10,8-16)13(18)19/h4-5,10H,2-3,6-8H2,1H3,(H,18,19)/t10-,14+/m0/s1
InChIKeyVBLYUAGEMMQWPQ-IINYFYTJSA-N
MW291.31 g/mol
LogP1.99
Rot. Bonds3

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

(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063268) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3aS,6aR)-2-(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-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063268
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C14H17N3O4/c1-9-4-5-11(17(20)21)12(15-9)16-7-10-3-2-6-14(10,8-16)13(18)19/h4-5,10H,2-3,6-8H2,1H3,(H,18,19)/t10-,14+/m0/s1
InChIKeyVBLYUAGEMMQWPQ-IINYFYTJSA-N
XLogP1.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063131
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063085
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592
(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-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
(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
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063260

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(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-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063268) is (3aS,6aR)-2-(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-(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-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc([N+](=O)[O-])c(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VBLYUAGEMMQWPQ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-4-5-11(17(20)21)12(15-9)16-7-10-3-2-6-14(10,8-16)13(18)19/h4-5,10H,2-3,6-8H2,1H3,(H,18,19)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).