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

C17H23NO4 — CID 22076886

IUPAC4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(4,11-18)13-7-5-12(6-8-13)14(19)20/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeySTQCWIAFMVLFHX-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.28
Rot. Bonds2

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

4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 22076886) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
PubChem CID22076886
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(4,11-18)13-7-5-12(6-8-13)14(19)20/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeySTQCWIAFMVLFHX-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
CID 174192662
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 3-methyl-3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 114715904
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
ethyl 4-(4-tert-butylphenyl)-4-methylpiperidine-1-carboxylate
CID 129156425

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid (CID 22076886) is 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(C)(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is STQCWIAFMVLFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(4,11-18)13-7-5-12(6-8-13)14(19)20/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid?
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 22076886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).