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

C12H19N3O — CID 59614297

IUPAC(3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+]C1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C12H19N3O/c1-12(13-2)5-9-7-15(8-10(9)6-12)11(16)14(3)4/h9-10H,5-8H2,1,3-4H3/t9-,10+,12?
InChIKeyKUJPBYPSHNQMCA-DHHPTOIESA-N
MW221.30 g/mol
LogP1.69
Rot. Bonds

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

(3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 59614297) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID59614297
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+]C1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C12H19N3O/c1-12(13-2)5-9-7-15(8-10(9)6-12)11(16)14(3)4/h9-10H,5-8H2,1,3-4H3/t9-,10+,12?
InChIKeyKUJPBYPSHNQMCA-DHHPTOIESA-N
XLogP1.69
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 59614297) is (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is [C-]#[N+]C1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is KUJPBYPSHNQMCA-DHHPTOIESA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(13-2)5-9-7-15(8-10(9)6-12)11(16)14(3)4/h9-10H,5-8H2,1,3-4H3/t9-,10+,12?.
What are the key properties of (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-isocyano-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 59614297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).