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

C16H21NO4 — CID 86309421

IUPAC4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-4-5-13(17)11-6-8-12(9-7-11)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyPPLCFZBVANBKEC-ZDUSSCGKSA-N
MW291.35 g/mol
LogP3.46
Rot. Bonds2

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

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 86309421) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
PubChem CID86309421
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-4-5-13(17)11-6-8-12(9-7-11)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyPPLCFZBVANBKEC-ZDUSSCGKSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
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
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
CID 138460959

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid (CID 86309421) is 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is PPLCFZBVANBKEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-4-5-13(17)11-6-8-12(9-7-11)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid?
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 86309421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).