[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H23N3O5 — CID 8579318

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C17H23N3O5/c1-9-14(11(3)21)10(2)19-15(9)17(24)25-8-13(22)20-6-4-5-12(7-20)16(18)23/h12,19H,4-8H2,1-3H3,(H2,18,23)/t12-/m0/s1
InChIKeyJWOMALZIXXLHHC-LBPRGKRZSA-N
MW349.39 g/mol
LogP0.71
Rot. Bonds5

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 8579318) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID8579318
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C17H23N3O5/c1-9-14(11(3)21)10(2)19-15(9)17(24)25-8-13(22)20-6-4-5-12(7-20)16(18)23/h12,19H,4-8H2,1-3H3,(H2,18,23)/t12-/m0/s1
InChIKeyJWOMALZIXXLHHC-LBPRGKRZSA-N
XLogP0.71
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597849
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699595
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597843
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791288
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597771
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8806417
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 8579318) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1C.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JWOMALZIXXLHHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-9-14(11(3)21)10(2)19-15(9)17(24)25-8-13(22)20-6-4-5-12(7-20)16(18)23/h12,19H,4-8H2,1-3H3,(H2,18,23)/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8579318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).