4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid

C22H25NO4 — CID 124941221

IUPAC4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-4-5-19(23)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(24)25/h6-13,19H,4-5,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyALMCWMALWXXSBH-LJQANCHMSA-N
MW367.45 g/mol
LogP5.12
Rot. Bonds3

About 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid

4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid (PubChem CID 124941221) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
PubChem CID124941221
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-4-5-19(23)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(24)25/h6-13,19H,4-5,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyALMCWMALWXXSBH-LJQANCHMSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid (CID 124941221) is 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The InChIKey is ALMCWMALWXXSBH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-4-5-19(23)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(24)25/h6-13,19H,4-5,14H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 124941221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).