(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H21FN2O3 — CID 122063087

IUPAC(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c2cc(F)ccc2n1
InChIInChI=1S/C19H21FN2O3/c1-25-10-14-8-17(15-7-13(20)4-5-16(15)21-14)22-9-12-3-2-6-19(12,11-22)18(23)24/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,23,24)/t12-,19+/m0/s1
InChIKeyROGVMLKRVUEUHT-HXPMCKFVSA-N
MW344.39 g/mol
LogP3.21
Rot. Bonds4

About (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063087) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063087
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c2cc(F)ccc2n1
InChIInChI=1S/C19H21FN2O3/c1-25-10-14-8-17(15-7-13(20)4-5-16(15)21-14)22-9-12-3-2-6-19(12,11-22)18(23)24/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,23,24)/t12-,19+/m0/s1
InChIKeyROGVMLKRVUEUHT-HXPMCKFVSA-N
XLogP3.21
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

1-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106442
1-[1-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]piperidin-4-yl]-1,3-diazinan-2-one
CID 146089206
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
methyl 2-(4-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450302
(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063274
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811365
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680709

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063087) is (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c2cc(F)ccc2n1.
What is the InChIKey of (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ROGVMLKRVUEUHT-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-25-10-14-8-17(15-7-13(20)4-5-16(15)21-14)22-9-12-3-2-6-19(12,11-22)18(23)24/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,23,24)/t12-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).