(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C10H15F3N2O2 — CID 167785947

IUPAC(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC(F)(F)F)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)5-15-8(16)9-4-14-3-7(9)1-2-17-6-9/h7,14H,1-6H2,(H,15,16)/t7-,9+/m1/s1
InChIKeyNGEBJBXEHMIUQQ-APPZFPTMSA-N
MW252.24 g/mol
LogP0.29
Rot. Bonds2

About (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 167785947) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID167785947
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC(F)(F)F)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)5-15-8(16)9-4-14-3-7(9)1-2-17-6-9/h7,14H,1-6H2,(H,15,16)/t7-,9+/m1/s1
InChIKeyNGEBJBXEHMIUQQ-APPZFPTMSA-N
XLogP0.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,7aS)-N-propyl-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014885
(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 154844880
(3aS,7aS)-N-[(4-aminooxan-4-yl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 154807805
(3aS,7aS)-N-[(1-methylcyclopentyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010042
(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011244
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylpiperidin-1-yl)methanone
CID 138014882
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(7-azaspiro[3.5]nonan-7-yl)methanone
CID 138010805
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 138014909
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 138010644
N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 126987345
(3aS,6aS)-N-(cyclopropylmethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxamide
CID 120679190
tert-butyl N-(2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl)carbamate
CID 77301632

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 167785947) is (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is O=C(NCC(F)(F)F)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is NGEBJBXEHMIUQQ-APPZFPTMSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)5-15-8(16)9-4-14-3-7(9)1-2-17-6-9/h7,14H,1-6H2,(H,15,16)/t7-,9+/m1/s1.
What are the key properties of (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 252.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(2,2,2-trifluoroethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 167785947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).