(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

C15H26N4O — CID 97411249

IUPAC(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H26N4O/c1-4-18(5-2)14-9-19(15-11-20-10-13(14)15)8-12-6-16-17(3)7-12/h6-7,13-15H,4-5,8-11H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyZHNJOKFJAFELIW-RBSFLKMASA-N
MW278.40 g/mol
LogP0.96
Rot. Bonds5

About (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (PubChem CID 97411249) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
PubChem CID97411249
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H26N4O/c1-4-18(5-2)14-9-19(15-11-20-10-13(14)15)8-12-6-16-17(3)7-12/h6-7,13-15H,4-5,8-11H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyZHNJOKFJAFELIW-RBSFLKMASA-N
XLogP0.96
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The IUPAC name of (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (CID 97411249) is (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.
What is the SMILES notation for (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The canonical SMILES for (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is CCN(CC)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12.
What is the InChIKey of (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The InChIKey is ZHNJOKFJAFELIW-RBSFLKMASA-N. The full InChI is InChI=1S/C15H26N4O/c1-4-18(5-2)14-9-19(15-11-20-10-13(14)15)8-12-6-16-17(3)7-12/h6-7,13-15H,4-5,8-11H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine has a molecular weight of 278.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is sourced from PubChem (CID 97411249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).