ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate

C19H24FNO3 — CID 178162537

IUPACethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N([C@@H](C)c3ccccc3)[C@@H]1C(F)CC2
InChIInChI=1S/C19H24FNO3/c1-3-24-18(23)19-11-9-15(20)17(19)21(16(22)10-12-19)13(2)14-7-5-4-6-8-14/h4-8,13,15,17H,3,9-12H2,1-2H3/t13-,15?,17+,19-/m0/s1
InChIKeyLXTSAVAXFVRVGO-JWSZVXGGSA-N
MW333.40 g/mol
LogP3.42
Rot. Bonds4

About ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 178162537) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID178162537
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N([C@@H](C)c3ccccc3)[C@@H]1C(F)CC2
InChIInChI=1S/C19H24FNO3/c1-3-24-18(23)19-11-9-15(20)17(19)21(16(22)10-12-19)13(2)14-7-5-4-6-8-14/h4-8,13,15,17H,3,9-12H2,1-2H3/t13-,15?,17+,19-/m0/s1
InChIKeyLXTSAVAXFVRVGO-JWSZVXGGSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

Methyl 5-[2-(4-fluorophenyl)-1-piperidinyl]-5-oxopentanoate
CID 70767107
methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109019
Methyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109022
methyl (3R,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118440217
butyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 126565298
methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate
CID 126565718
Tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 140694066
methyl (3R,7S)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 142499095
methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 144616473
methyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 175347181
tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 175347191
Ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate
CID 175442130

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate (CID 178162537) is ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@@]12CCC(=O)N([C@@H](C)c3ccccc3)[C@@H]1C(F)CC2.
What is the InChIKey of ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is LXTSAVAXFVRVGO-JWSZVXGGSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-3-24-18(23)19-11-9-15(20)17(19)21(16(22)10-12-19)13(2)14-7-5-4-6-8-14/h4-8,13,15,17H,3,9-12H2,1-2H3/t13-,15?,17+,19-/m0/s1.
What are the key properties of ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aS)-7-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 178162537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).