(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C17H21FN2O4 — CID 138808830

IUPAC(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2COC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c18-14-3-1-12(2-4-14)5-6-19-15(21)8-20-7-13-9-24-11-17(13,10-20)16(22)23/h1-4,13H,5-11H2,(H,19,21)(H,22,23)/t13-,17-/m1/s1
InChIKeyUSXSIEZDQBJFRH-CXAGYDPISA-N
MW336.36 g/mol
LogP0.52
Rot. Bonds6

About (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138808830) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138808830
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2COC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c18-14-3-1-12(2-4-14)5-6-19-15(21)8-20-7-13-9-24-11-17(13,10-20)16(22)23/h1-4,13H,5-11H2,(H,19,21)(H,22,23)/t13-,17-/m1/s1
InChIKeyUSXSIEZDQBJFRH-CXAGYDPISA-N
XLogP0.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811679
(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811809
(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 136586026
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 644372
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 137343109
N-[2-(4-fluorophenyl)ethyl]-2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamide
CID 50960793
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8531156
N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 137334203
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 136527123

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138808830) is (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(CN1C[C@@H]2COC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1.
What is the InChIKey of (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is USXSIEZDQBJFRH-CXAGYDPISA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-14-3-1-12(2-4-14)5-6-19-15(21)8-20-7-13-9-24-11-17(13,10-20)16(22)23/h1-4,13H,5-11H2,(H,19,21)(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138808830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).