(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C14H22N4O2 — CID 68893430

IUPAC(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCC2)nn1
InChIInChI=1S/C14H22N4O2/c15-11-7-19-14-12(8-20-13(11)14)18-6-10(16-17-18)5-9-3-1-2-4-9/h6,9,11-14H,1-5,7-8,15H2/t11-,12-,13+,14+/m0/s1
InChIKeyBOKPAVOPPPZNGF-IGQOVBAYSA-N
MW278.36 g/mol
LogP0.68
Rot. Bonds3

About (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 68893430) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID68893430
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCC2)nn1
InChIInChI=1S/C14H22N4O2/c15-11-7-19-14-12(8-20-13(11)14)18-6-10(16-17-18)5-9-3-1-2-4-9/h6,9,11-14H,1-5,7-8,15H2/t11-,12-,13+,14+/m0/s1
InChIKeyBOKPAVOPPPZNGF-IGQOVBAYSA-N
XLogP0.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 68893430) is (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCC2)nn1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is BOKPAVOPPPZNGF-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H22N4O2/c15-11-7-19-14-12(8-20-13(11)14)18-6-10(16-17-18)5-9-3-1-2-4-9/h6,9,11-14H,1-5,7-8,15H2/t11-,12-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 278.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-[4-(cyclopentylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 68893430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).