(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C13H21N3O2 — CID 59614299

IUPAC(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(/N=C/C=O)C[C@@H]2C1
InChIInChI=1S/C13H21N3O2/c1-13(14-4-5-17)6-10-8-16(9-11(10)7-13)12(18)15(2)3/h4-5,10-11H,6-9H2,1-3H3/b14-4+/t10-,11+,13?
InChIKeyOGPROVAFIRHXQJ-SKUSUMRBSA-N
MW251.33 g/mol
LogP1.04
Rot. Bonds2

About (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 59614299) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID59614299
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(/N=C/C=O)C[C@@H]2C1
InChIInChI=1S/C13H21N3O2/c1-13(14-4-5-17)6-10-8-16(9-11(10)7-13)12(18)15(2)3/h4-5,10-11H,6-9H2,1-3H3/b14-4+/t10-,11+,13?
InChIKeyOGPROVAFIRHXQJ-SKUSUMRBSA-N
XLogP1.04
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 59614299) is (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@@H]2CC(C)(/N=C/C=O)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OGPROVAFIRHXQJ-SKUSUMRBSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(14-4-5-17)6-10-8-16(9-11(10)7-13)12(18)15(2)3/h4-5,10-11H,6-9H2,1-3H3/b14-4+/t10-,11+,13?.
What are the key properties of (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N,N,5-trimethyl-5-(2-oxoethylideneamino)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 59614299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).