1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one

C18H31N3O3 — CID 98787422

IUPAC1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one
SMILESCC[C@@H]1CN(C(=O)[C@H](C)N2CCCCC2=O)C[C@H]1N1CCOCC1
InChIInChI=1S/C18H31N3O3/c1-3-15-12-20(13-16(15)19-8-10-24-11-9-19)18(23)14(2)21-7-5-4-6-17(21)22/h14-16H,3-13H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyBTNFFAKMOQCQKA-ARFHVFGLSA-N
MW337.46 g/mol
LogP0.96
Rot. Bonds4

About 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one

1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one (PubChem CID 98787422) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one
PubChem CID98787422
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one
SMILESCC[C@@H]1CN(C(=O)[C@H](C)N2CCCCC2=O)C[C@H]1N1CCOCC1
InChIInChI=1S/C18H31N3O3/c1-3-15-12-20(13-16(15)19-8-10-24-11-9-19)18(23)14(2)21-7-5-4-6-17(21)22/h14-16H,3-13H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyBTNFFAKMOQCQKA-ARFHVFGLSA-N
XLogP0.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one?
The IUPAC name of 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one (CID 98787422) is 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one?
The canonical SMILES for 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one is CC[C@@H]1CN(C(=O)[C@H](C)N2CCCCC2=O)C[C@H]1N1CCOCC1.
What is the InChIKey of 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one?
The InChIKey is BTNFFAKMOQCQKA-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-3-15-12-20(13-16(15)19-8-10-24-11-9-19)18(23)14(2)21-7-5-4-6-17(21)22/h14-16H,3-13H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one?
1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one has a molecular weight of 337.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one is sourced from PubChem (CID 98787422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).