4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C21H25N3O4 — CID 175660703

IUPAC4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-8-14(13-24)10-17-11-23-18(12-22-17)15-4-6-16(7-5-15)19(25)26/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,25,26)
InChIKeyDRTKSMGGNGBGGS-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.64
Rot. Bonds4

About 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 175660703) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID175660703
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-8-14(13-24)10-17-11-23-18(12-22-17)15-4-6-16(7-5-15)19(25)26/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,25,26)
InChIKeyDRTKSMGGNGBGGS-UHFFFAOYSA-N
XLogP3.64
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124983560
tert-butyl (3R)-3-[[5-(1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 124941168
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 110120427
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 175660703) is 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1.
What is the InChIKey of 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is DRTKSMGGNGBGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-8-14(13-24)10-17-11-23-18(12-22-17)15-4-6-16(7-5-15)19(25)26/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 175660703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).