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

C17H25N3O4 — CID 8543042

IUPACethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1CCC[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)/t12-/m1/s1
InChIKeyHRDAAOWBAZHLDB-GFCCVEGCSA-N
MW335.40 g/mol
LogP1.19
Rot. Bonds6

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

ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8543042) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8543042
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1CCC[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)/t12-/m1/s1
InChIKeyHRDAAOWBAZHLDB-GFCCVEGCSA-N
XLogP1.19
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8543041
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
ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7605523
1-(2-methylbut-2-enyl)piperidine-3-carboxamide
CID 2845933
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylic acid
CID 170458411
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-3-carboxamide
CID 78913114
ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 7799796
1-[2-(1H-indol-3-yl)-2-oxoethyl]piperidine-3-carboxamide
CID 43226754
ethyl 4-[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5217288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 8543042) is ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HRDAAOWBAZHLDB-GFCCVEGCSA-N. 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)/t12-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8543042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).