[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H25N3O5 — CID 8648689

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H25N3O5/c1-13-9-17(14(2)23(13)11-16-6-4-8-27-16)20(26)28-12-18(24)22-7-3-5-15(10-22)19(21)25/h4,6,8-9,15H,3,5,7,10-12H2,1-2H3,(H2,21,25)/t15-/m0/s1
InChIKeyLKOHTLMRZRHSBJ-HNNXBMFYSA-N
MW387.44 g/mol
LogP1.63
Rot. Bonds6

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8648689) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8648689
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H25N3O5/c1-13-9-17(14(2)23(13)11-16-6-4-8-27-16)20(26)28-12-18(24)22-7-3-5-15(10-22)19(21)25/h4,6,8-9,15H,3,5,7,10-12H2,1-2H3,(H2,21,25)/t15-/m0/s1
InChIKeyLKOHTLMRZRHSBJ-HNNXBMFYSA-N
XLogP1.63
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731513
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442872
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 8578947
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732249
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 47008549
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731634
(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8648689) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LKOHTLMRZRHSBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13-9-17(14(2)23(13)11-16-6-4-8-27-16)20(26)28-12-18(24)22-7-3-5-15(10-22)19(21)25/h4,6,8-9,15H,3,5,7,10-12H2,1-2H3,(H2,21,25)/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8648689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).