ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C17H26N3O4+ — CID 8543041

IUPACethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O4/c1-4-24-17(23)15-11(3)19-10(2)14(15)13(21)9-20-7-5-6-12(8-20)16(18)22/h12,19H,4-9H2,1-3H3,(H2,18,22)/p+1/t12-/m1/s1
InChIKeyHRDAAOWBAZHLDB-GFCCVEGCSA-O
MW336.41 g/mol
LogP-0.23
Rot. Bonds6

About ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8543041) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8543041
Molecular FormulaC17H26N3O4+
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Nameethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O4/c1-4-24-17(23)15-11(3)19-10(2)14(15)13(21)9-20-7-5-6-12(8-20)16(18)22/h12,19H,4-9H2,1-3H3,(H2,18,22)/p+1/t12-/m1/s1
InChIKeyHRDAAOWBAZHLDB-GFCCVEGCSA-O
XLogP-0.23
TPSA106.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8543042
ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9304587
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7605523
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
1-(2-methyl-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7381071
(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305006
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 8543041) is ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+]1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HRDAAOWBAZHLDB-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H25N3O4/c1-4-24-17(23)15-11(3)19-10(2)14(15)13(21)9-20-7-5-6-12(8-20)16(18)22/h12,19H,4-9H2,1-3H3,(H2,18,22)/p+1/t12-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8543041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).