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

C17H31N3O — CID 59614301

IUPAC(3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(N)(CC3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C17H31N3O/c1-19(2)16(21)20-11-14-9-17(18,10-15(14)12-20)8-13-6-4-3-5-7-13/h13-15H,3-12,18H2,1-2H3/t14-,15+,17?
InChIKeyUSNABPCGRMEGEC-FKEKPDDDSA-N
MW293.45 g/mol
LogP2.68
Rot. Bonds2

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

(3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 59614301) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID59614301
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(N)(CC3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C17H31N3O/c1-19(2)16(21)20-11-14-9-17(18,10-15(14)12-20)8-13-6-4-3-5-7-13/h13-15H,3-12,18H2,1-2H3/t14-,15+,17?
InChIKeyUSNABPCGRMEGEC-FKEKPDDDSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 59614301) is (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@@H]2CC(N)(CC3CCCCC3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is USNABPCGRMEGEC-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H31N3O/c1-19(2)16(21)20-11-14-9-17(18,10-15(14)12-20)8-13-6-4-3-5-7-13/h13-15H,3-12,18H2,1-2H3/t14-,15+,17?.
What are the key properties of (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 293.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-amino-5-(cyclohexylmethyl)-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 59614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).