1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid

C16H22N2O5 — CID 154767501

IUPAC1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESCNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(C(=O)O)CC=CC1)C2
InChIInChI=1S/C16H22N2O5/c1-17-12(19)16-6-7-23-9-11(16)8-18(10-16)13(20)15(14(21)22)4-2-3-5-15/h2-3,11H,4-10H2,1H3,(H,17,19)(H,21,22)/t11-,16+/m1/s1
InChIKeyNSLNMGGIWKISKU-BZNIZROVSA-N
MW322.36 g/mol
LogP0.02
Rot. Bonds3

About 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid

1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 154767501) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID154767501
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESCNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(C(=O)O)CC=CC1)C2
InChIInChI=1S/C16H22N2O5/c1-17-12(19)16-6-7-23-9-11(16)8-18(10-16)13(20)15(14(21)22)4-2-3-5-15/h2-3,11H,4-10H2,1H3,(H,17,19)(H,21,22)/t11-,16+/m1/s1
InChIKeyNSLNMGGIWKISKU-BZNIZROVSA-N
XLogP0.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid (CID 154767501) is 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid is CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(C(=O)O)CC=CC1)C2.
What is the InChIKey of 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is NSLNMGGIWKISKU-BZNIZROVSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-17-12(19)16-6-7-23-9-11(16)8-18(10-16)13(20)15(14(21)22)4-2-3-5-15/h2-3,11H,4-10H2,1H3,(H,17,19)(H,21,22)/t11-,16+/m1/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid?
1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 154767501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).