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

C18H25FN2O3 — CID 134689354

IUPAC(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCCOC[C@@H]1CCC2C(CCN2C(=O)NCc2cccc(F)c2)O1
InChIInChI=1S/C18H25FN2O3/c1-2-23-12-15-6-7-16-17(24-15)8-9-21(16)18(22)20-11-13-4-3-5-14(19)10-13/h3-5,10,15-17H,2,6-9,11-12H2,1H3,(H,20,22)/t15-,16?,17?/m0/s1
InChIKeyYXSHXOBUJWDXOI-GTPINHCMSA-N
MW336.41 g/mol
LogP2.69
Rot. Bonds5

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

(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (PubChem CID 134689354) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
PubChem CID134689354
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCCOC[C@@H]1CCC2C(CCN2C(=O)NCc2cccc(F)c2)O1
InChIInChI=1S/C18H25FN2O3/c1-2-23-12-15-6-7-16-17(24-15)8-9-21(16)18(22)20-11-13-4-3-5-14(19)10-13/h3-5,10,15-17H,2,6-9,11-12H2,1H3,(H,20,22)/t15-,16?,17?/m0/s1
InChIKeyYXSHXOBUJWDXOI-GTPINHCMSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (CID 134689354) is (5S)-5-(ethoxymethyl)-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 (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is CCOC[C@@H]1CCC2C(CCN2C(=O)NCc2cccc(F)c2)O1.
What is the InChIKey of (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The InChIKey is YXSHXOBUJWDXOI-GTPINHCMSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-2-23-12-15-6-7-16-17(24-15)8-9-21(16)18(22)20-11-13-4-3-5-14(19)10-13/h3-5,10,15-17H,2,6-9,11-12H2,1H3,(H,20,22)/t15-,16?,17?/m0/s1.
What are the key properties of (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 134689354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).