(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C18H23FN2O4 — CID 154811679

IUPAC(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCOC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O4/c19-15-3-1-13(2-4-15)5-7-20-16(22)10-21-9-14-6-8-25-12-18(14,11-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m0/s1
InChIKeyPDOKWCCWEYZZSY-KBXCAEBGSA-N
MW350.39 g/mol
LogP0.91
Rot. Bonds6

About (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811679) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811679
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCOC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O4/c19-15-3-1-13(2-4-15)5-7-20-16(22)10-21-9-14-6-8-25-12-18(14,11-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m0/s1
InChIKeyPDOKWCCWEYZZSY-KBXCAEBGSA-N
XLogP0.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 137334203
2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 644372
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8531156
(3aR,7aR)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811429
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 136527123
N-[2-(4-fluorophenyl)ethyl]-2-(10-oxo-7-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)acetamide
CID 154817071
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 18125275
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55837389

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(CN1C[C@@H]2CCOC[C@]2(C(=O)O)C1)NCCc1ccc(F)cc1.
What is the InChIKey of (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PDOKWCCWEYZZSY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23FN2O4/c19-15-3-1-13(2-4-15)5-7-20-16(22)10-21-9-14-6-8-25-12-18(14,11-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).