1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C19H30N3O3+ — CID 9443810

IUPAC1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(C(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C19H29N3O3/c1-13-10-17(14(2)22(13)11-16-4-3-9-25-16)18(23)12-21-7-5-15(6-8-21)19(20)24/h10,15-16H,3-9,11-12H2,1-2H3,(H2,20,24)/p+1/t16-/m1/s1
InChIKeyRXTGZGJNZAIQEK-MRXNPFEDSA-O
MW348.47 g/mol
LogP0.25
Rot. Bonds6

About 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 9443810) has the molecular formula C19H30N3O3+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID9443810
Molecular FormulaC19H30N3O3+
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(C(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C19H29N3O3/c1-13-10-17(14(2)22(13)11-16-4-3-9-25-16)18(23)12-21-7-5-15(6-8-21)19(20)24/h10,15-16H,3-9,11-12H2,1-2H3,(H2,20,24)/p+1/t16-/m1/s1
InChIKeyRXTGZGJNZAIQEK-MRXNPFEDSA-O
XLogP0.25
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8596056
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
5-chloro-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 17477073
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878190
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857090
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2653821
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 9443810) is 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide is Cc1cc(C(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is RXTGZGJNZAIQEK-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H29N3O3/c1-13-10-17(14(2)22(13)11-16-4-3-9-25-16)18(23)12-21-7-5-15(6-8-21)19(20)24/h10,15-16H,3-9,11-12H2,1-2H3,(H2,20,24)/p+1/t16-/m1/s1.
What are the key properties of 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).