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

C12H23N3O2 — CID 71202251

IUPAC(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(NCO)C[C@@H]2C1
InChIInChI=1S/C12H23N3O2/c1-12(13-8-16)4-9-6-15(7-10(9)5-12)11(17)14(2)3/h9-10,13,16H,4-8H2,1-3H3/t9-,10+,12?
InChIKeyPWYDQBBWHBEVLY-DHHPTOIESA-N
MW241.33 g/mol
LogP0.31
Rot. Bonds2

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

(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 71202251) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID71202251
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(NCO)C[C@@H]2C1
InChIInChI=1S/C12H23N3O2/c1-12(13-8-16)4-9-6-15(7-10(9)5-12)11(17)14(2)3/h9-10,13,16H,4-8H2,1-3H3/t9-,10+,12?
InChIKeyPWYDQBBWHBEVLY-DHHPTOIESA-N
XLogP0.31
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 71202251) is (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@@H]2CC(C)(NCO)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is PWYDQBBWHBEVLY-DHHPTOIESA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(13-8-16)4-9-6-15(7-10(9)5-12)11(17)14(2)3/h9-10,13,16H,4-8H2,1-3H3/t9-,10+,12?.
What are the key properties of (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 241.33 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(hydroxymethylamino)-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 71202251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).