(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

C17H24FN3O2 — CID 97460275

IUPAC(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H24FN3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyTYCMLQBHLUIUEY-OAGGEKHMSA-N
MW321.40 g/mol
LogP1.83
Rot. Bonds3

About (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (PubChem CID 97460275) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
PubChem CID97460275
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H24FN3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyTYCMLQBHLUIUEY-OAGGEKHMSA-N
XLogP1.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (CID 97460275) is (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is CN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The InChIKey is TYCMLQBHLUIUEY-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 97460275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).