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

C17H23FN2O3 — CID 125238704

IUPAC(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCOC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)NCc2cccc(F)c2)O1
InChIInChI=1S/C17H23FN2O3/c1-22-11-14-5-6-15-16(23-14)7-8-20(15)17(21)19-10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyHGOFYAXQEGZZGC-ARFHVFGLSA-N
MW322.38 g/mol
LogP2.30
Rot. Bonds4

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

(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (PubChem CID 125238704) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
PubChem CID125238704
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCOC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)NCc2cccc(F)c2)O1
InChIInChI=1S/C17H23FN2O3/c1-22-11-14-5-6-15-16(23-14)7-8-20(15)17(21)19-10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyHGOFYAXQEGZZGC-ARFHVFGLSA-N
XLogP2.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-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 (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (CID 125238704) is (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is COC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)NCc2cccc(F)c2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The InChIKey is HGOFYAXQEGZZGC-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-22-11-14-5-6-15-16(23-14)7-8-20(15)17(21)19-10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3,(H,19,21)/t14-,15+,16+/m0/s1.
What are the key properties of (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 125238704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).