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

C17H22FNO4 — CID 83855972

IUPAC4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CF)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(10-18)14(19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)
InChIKeyCLDBNYMRKKRYQQ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.65
Rot. Bonds3

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

4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 83855972) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
PubChem CID83855972
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CF)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(10-18)14(19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)
InChIKeyCLDBNYMRKKRYQQ-UHFFFAOYSA-N
XLogP3.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
CID 46951293
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid (CID 83855972) is 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(CF)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is CLDBNYMRKKRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(10-18)14(19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 323.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 83855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).