(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide

C13H22F3N3O2 — CID 131960629

IUPAC(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
SMILESCC1(C)CN(C(=O)NC(CCN)C(F)(F)F)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H22F3N3O2/c1-12(2)7-19(9-6-21-5-8(9)12)11(20)18-10(3-4-17)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20)/t8-,9+,10?/m0/s1
InChIKeyYDEOVINXEQUHLY-QIIDTADFSA-N
MW309.33 g/mol
LogP1.33
Rot. Bonds3

About (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide

(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide (PubChem CID 131960629) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
PubChem CID131960629
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
SMILESCC1(C)CN(C(=O)NC(CCN)C(F)(F)F)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H22F3N3O2/c1-12(2)7-19(9-6-21-5-8(9)12)11(20)18-10(3-4-17)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20)/t8-,9+,10?/m0/s1
InChIKeyYDEOVINXEQUHLY-QIIDTADFSA-N
XLogP1.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide (CID 131960629) is (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide is CC1(C)CN(C(=O)NC(CCN)C(F)(F)F)[C@@H]2COC[C@@H]21.
What is the InChIKey of (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The InChIKey is YDEOVINXEQUHLY-QIIDTADFSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(2)7-19(9-6-21-5-8(9)12)11(20)18-10(3-4-17)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20)/t8-,9+,10?/m0/s1.
What are the key properties of (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide is sourced from PubChem (CID 131960629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).