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

C19H25NO3 — CID 178162192

IUPACethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC1N([C@@H](C)c1ccccc1)C(=O)CC2
InChIInChI=1S/C19H25NO3/c1-3-23-18(22)19-12-7-10-16(19)20(17(21)11-13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?,19-/m0/s1
InChIKeySTJVTAONMJZAFH-SXUUOERCSA-N
MW315.41 g/mol
LogP3.47
Rot. Bonds4

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

ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 178162192) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID178162192
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC1N([C@@H](C)c1ccccc1)C(=O)CC2
InChIInChI=1S/C19H25NO3/c1-3-23-18(22)19-12-7-10-16(19)20(17(21)11-13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?,19-/m0/s1
InChIKeySTJVTAONMJZAFH-SXUUOERCSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate (CID 178162192) is ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCCC1N([C@@H](C)c1ccccc1)C(=O)CC2.
What is the InChIKey of ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is STJVTAONMJZAFH-SXUUOERCSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-23-18(22)19-12-7-10-16(19)20(17(21)11-13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?,19-/m0/s1.
What are the key properties of ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 178162192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).