2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid

C17H24N2O5 — CID 25220660

IUPAC2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)O)CC2)c1C
InChIInChI=1S/C17H24N2O5/c1-4-24-17(23)15-10(2)14(11(3)18-15)16(22)19-7-5-12(6-8-19)9-13(20)21/h12,18H,4-9H2,1-3H3,(H,20,21)
InChIKeyPSSFUZHPMXENQG-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.14
Rot. Bonds5

About 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid

2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 25220660) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
PubChem CID25220660
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)O)CC2)c1C
InChIInChI=1S/C17H24N2O5/c1-4-24-17(23)15-10(2)14(11(3)18-15)16(22)19-7-5-12(6-8-19)9-13(20)21/h12,18H,4-9H2,1-3H3,(H,20,21)
InChIKeyPSSFUZHPMXENQG-UHFFFAOYSA-N
XLogP2.14
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
2-O-ethyl 4-O-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9453556
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 3,5-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1H-pyrrole-2-carboxylate
CID 71703178
ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 95230982

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid (CID 25220660) is 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)O)CC2)c1C.
What is the InChIKey of 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is PSSFUZHPMXENQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-24-17(23)15-10(2)14(11(3)18-15)16(22)19-7-5-12(6-8-19)9-13(20)21/h12,18H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25220660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).