(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid

C11H19NO4 — CID 67720271

IUPAC(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
SMILESC1CCC2CNC[C@H]2CC1.O=C(O)C(=O)O
InChIInChI=1S/C9H17N.C2H2O4/c1-2-4-8-6-10-7-9(8)5-3-1;3-1(4)2(5)6/h8-10H,1-7H2;(H,3,4)(H,5,6)/t8-,9?;/m1./s1
InChIKeyURJJQFUNKCOMKT-URIXSHMWSA-N
MW229.28 g/mol
LogP0.94
Rot. Bonds

About (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid

(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid (PubChem CID 67720271) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid.

Molecular Properties

Compound Name(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
PubChem CID67720271
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
SMILESC1CCC2CNC[C@H]2CC1.O=C(O)C(=O)O
InChIInChI=1S/C9H17N.C2H2O4/c1-2-4-8-6-10-7-9(8)5-3-1;3-1(4)2(5)6/h8-10H,1-7H2;(H,3,4)(H,5,6)/t8-,9?;/m1./s1
InChIKeyURJJQFUNKCOMKT-URIXSHMWSA-N
XLogP0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid?
The IUPAC name of (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid (CID 67720271) is (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid.
What is the SMILES notation for (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid?
The canonical SMILES for (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid is C1CCC2CNC[C@H]2CC1.O=C(O)C(=O)O.
What is the InChIKey of (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid?
The InChIKey is URJJQFUNKCOMKT-URIXSHMWSA-N. The full InChI is InChI=1S/C9H17N.C2H2O4/c1-2-4-8-6-10-7-9(8)5-3-1;3-1(4)2(5)6/h8-10H,1-7H2;(H,3,4)(H,5,6)/t8-,9?;/m1./s1.
What are the key properties of (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid?
(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid has a molecular weight of 229.28 g/mol, XLogP of 0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid is sourced from PubChem (CID 67720271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).