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

C16H21FN2O2 — CID 97387722

IUPAC(3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccc2F)O1
InChIInChI=1S/C16H21FN2O2/c1-18-16(20)15-7-6-13-14(21-15)8-9-19(13)10-11-4-2-3-5-12(11)17/h2-5,13-15H,6-10H2,1H3,(H,18,20)/t13-,14-,15+/m1/s1
InChIKeyFUQHCPDHASZROX-KFWWJZLASA-N
MW292.35 g/mol
LogP1.69
Rot. Bonds3

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

(3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387722) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387722
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccc2F)O1
InChIInChI=1S/C16H21FN2O2/c1-18-16(20)15-7-6-13-14(21-15)8-9-19(13)10-11-4-2-3-5-12(11)17/h2-5,13-15H,6-10H2,1H3,(H,18,20)/t13-,14-,15+/m1/s1
InChIKeyFUQHCPDHASZROX-KFWWJZLASA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387722) is (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccc2F)O1.
What is the InChIKey of (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FUQHCPDHASZROX-KFWWJZLASA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-18-16(20)15-7-6-13-14(21-15)8-9-19(13)10-11-4-2-3-5-12(11)17/h2-5,13-15H,6-10H2,1H3,(H,18,20)/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 292.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-[(2-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).