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

C22H25NO4 — CID 124964523

IUPAC2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-6-9-19(23)16-12-10-15(11-13-16)17-7-4-5-8-18(17)20(24)25/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyHYAYJWBWFHRLCX-LJQANCHMSA-N
MW367.45 g/mol
LogP5.12
Rot. Bonds3

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

2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid (PubChem CID 124964523) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
PubChem CID124964523
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-6-9-19(23)16-12-10-15(11-13-16)17-7-4-5-8-18(17)20(24)25/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyHYAYJWBWFHRLCX-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

tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
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-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid (CID 124964523) is 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
The InChIKey is HYAYJWBWFHRLCX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-21(26)23-14-6-9-19(23)16-12-10-15(11-13-16)17-7-4-5-8-18(17)20(24)25/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid?
2-[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 2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 124964523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).