(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

C18H23FN2O4 — CID 56898445

IUPAC(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)CN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3)CC[C@@H]12
InChIInChI=1S/C18H23FN2O4/c19-14-4-1-3-13(9-14)10-20-8-5-15-18(12-20,17(24)25)6-2-7-21(15)11-16(22)23/h1,3-4,9,15H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1
InChIKeyOCFPEFSVNFPTIH-QAPCUYQASA-N
MW350.39 g/mol
LogP1.65
Rot. Bonds5

About (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56898445) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56898445
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)CN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3)CC[C@@H]12
InChIInChI=1S/C18H23FN2O4/c19-14-4-1-3-13(9-14)10-20-8-5-15-18(12-20,17(24)25)6-2-7-21(15)11-16(22)23/h1,3-4,9,15H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1
InChIKeyOCFPEFSVNFPTIH-QAPCUYQASA-N
XLogP1.65
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(3S)-1-(1-benzylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 92825917
(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891911
2-(1-Benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
CID 121924352
1-(1-Benzylpiperidin-4-yl)piperidine-3-carboxylicacid
CID 4073997
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56884461
(4aS*,8aR*)-6-[2-fluoro-4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56887128
(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56891641
(4aS*,8aR*)-1-(carboxymethyl)-6-(4-fluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56902382
8-(2-Fluoro-4-methylbenzyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56908722
(4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56914088
8-(3-Fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56916504
1-[(3-Fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136242

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 56898445) is (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is O=C(O)CN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3)CC[C@@H]12.
What is the InChIKey of (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is OCFPEFSVNFPTIH-QAPCUYQASA-N. The full InChI is InChI=1S/C18H23FN2O4/c19-14-4-1-3-13(9-14)10-20-8-5-15-18(12-20,17(24)25)6-2-7-21(15)11-16(22)23/h1,3-4,9,15H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56898445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).