5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

C14H19NO3 — CID 117116960

IUPAC5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(O)c1ccc(C2CC(C(=O)O)CN2)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,18)11-5-3-9(4-6-11)12-7-10(8-15-12)13(16)17/h3-6,10,12,15,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyNBEXJTZAGYTCSV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds3

About 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117116960) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117116960
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(O)c1ccc(C2CC(C(=O)O)CN2)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,18)11-5-3-9(4-6-11)12-7-10(8-15-12)13(16)17/h3-6,10,12,15,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyNBEXJTZAGYTCSV-UHFFFAOYSA-N
XLogP1.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
5-[4-(2-methoxy-2-methylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116969
5-(4-cyclobutylphenyl)pyrrolidine-3-carboxylic acid
CID 117365462
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117416959
5-[4-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117463560
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-[4-(1H-imidazol-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117396333

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117116960) is 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(O)c1ccc(C2CC(C(=O)O)CN2)cc1.
What is the InChIKey of 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NBEXJTZAGYTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,18)11-5-3-9(4-6-11)12-7-10(8-15-12)13(16)17/h3-6,10,12,15,18H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117116960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).