4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid

C23H28N2O4 — CID 175660612

IUPAC4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)25-14-4-5-19(25)12-6-16-7-13-20(24-15-16)17-8-10-18(11-9-17)21(26)27/h7-11,13,15,19H,4-6,12,14H2,1-3H3,(H,26,27)
InChIKeyOUSPGPHFYHFYJJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.78
Rot. Bonds5

About 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid

4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid (PubChem CID 175660612) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
PubChem CID175660612
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)25-14-4-5-19(25)12-6-16-7-13-20(24-15-16)17-8-10-18(11-9-17)21(26)27/h7-11,13,15,19H,4-6,12,14H2,1-3H3,(H,26,27)
InChIKeyOUSPGPHFYHFYJJ-UHFFFAOYSA-N
XLogP4.78
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
CID 66509380
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid (CID 175660612) is 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid is CC(C)(C)OC(=O)N1CCCC1CCc1ccc(-c2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The InChIKey is OUSPGPHFYHFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)25-14-4-5-19(25)12-6-16-7-13-20(24-15-16)17-8-10-18(11-9-17)21(26)27/h7-11,13,15,19H,4-6,12,14H2,1-3H3,(H,26,27).
What are the key properties of 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 175660612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).