3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C13H20N4O4 — CID 107324447

IUPAC3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(C)c1CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H20N4O4/c1-3-21-11(18)9-6-15-16(2)10(9)7-17-5-4-13(14,8-17)12(19)20/h6H,3-5,7-8,14H2,1-2H3,(H,19,20)
InChIKeyXSZGUENTBDWVKS-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.42
Rot. Bonds5

About 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324447) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324447
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(C)c1CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H20N4O4/c1-3-21-11(18)9-6-15-16(2)10(9)7-17-5-4-13(14,8-17)12(19)20/h6H,3-5,7-8,14H2,1-2H3,(H,19,20)
InChIKeyXSZGUENTBDWVKS-UHFFFAOYSA-N
XLogP-0.42
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 107405164
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
CID 116631707
ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632264
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 107324447) is 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is CCOC(=O)c1cnn(C)c1CN1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XSZGUENTBDWVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-21-11(18)9-6-15-16(2)10(9)7-17-5-4-13(14,8-17)12(19)20/h6H,3-5,7-8,14H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).