5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

C15H21NO3 — CID 117412803

IUPAC5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)ccc1C(C)C
InChIInChI=1S/C15H21NO3/c1-9(2)12-5-4-10(7-14(12)19-3)13-6-11(8-16-13)15(17)18/h4-5,7,9,11,13,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyHUYOTTNGDNDQSB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds4

About 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117412803) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117412803
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)ccc1C(C)C
InChIInChI=1S/C15H21NO3/c1-9(2)12-5-4-10(7-14(12)19-3)13-6-11(8-16-13)15(17)18/h4-5,7,9,11,13,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyHUYOTTNGDNDQSB-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117470579
5-(3-cyclopentyl-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117467617
5-(3-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117376080
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(5-fluoro-3-methoxy-2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117451422
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
5-[3-(2-hydroxypropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116974
5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117499252
5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
CID 117475906
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116960

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (CID 117412803) is 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is COc1cc(C2CC(C(=O)O)CN2)ccc1C(C)C.
What is the InChIKey of 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HUYOTTNGDNDQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)12-5-4-10(7-14(12)19-3)13-6-11(8-16-13)15(17)18/h4-5,7,9,11,13,16H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117412803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).