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

C12H23N3O — CID 59614273

IUPAC(3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCC1(N)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C12H23N3O/c1-4-12(13)5-9-7-15(8-10(9)6-12)11(16)14(2)3/h9-10H,4-8,13H2,1-3H3/t9-,10+,12?
InChIKeyHJYKOFZGXYYBMZ-DHHPTOIESA-N
MW225.34 g/mol
LogP1.12
Rot. Bonds1

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

(3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 59614273) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID59614273
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCC1(N)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C12H23N3O/c1-4-12(13)5-9-7-15(8-10(9)6-12)11(16)14(2)3/h9-10H,4-8,13H2,1-3H3/t9-,10+,12?
InChIKeyHJYKOFZGXYYBMZ-DHHPTOIESA-N
XLogP1.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 59614273) is (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CCC1(N)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is HJYKOFZGXYYBMZ-DHHPTOIESA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-12(13)5-9-7-15(8-10(9)6-12)11(16)14(2)3/h9-10H,4-8,13H2,1-3H3/t9-,10+,12?.
What are the key properties of (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 225.34 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-amino-5-ethyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 59614273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).