(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C11H17N3O — CID 110126527

IUPAC(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C1
InChIInChI=1S/C11H17N3O/c15-10-3-8-5-14(6-9(8)4-10)7-11-12-1-2-13-11/h1-2,8-10,15H,3-7H2,(H,12,13)/t8-,9+,10?
InChIKeyKHKJQSTWSRPNKB-ULKQDVFKSA-N
MW207.28 g/mol
LogP0.61
Rot. Bonds2

About (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 110126527) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID110126527
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C1
InChIInChI=1S/C11H17N3O/c15-10-3-8-5-14(6-9(8)4-10)7-11-12-1-2-13-11/h1-2,8-10,15H,3-7H2,(H,12,13)/t8-,9+,10?
InChIKeyKHKJQSTWSRPNKB-ULKQDVFKSA-N
XLogP0.61
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 110126527) is (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is OC1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is KHKJQSTWSRPNKB-ULKQDVFKSA-N. The full InChI is InChI=1S/C11H17N3O/c15-10-3-8-5-14(6-9(8)4-10)7-11-12-1-2-13-11/h1-2,8-10,15H,3-7H2,(H,12,13)/t8-,9+,10?.
What are the key properties of (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 207.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 110126527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).