1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C15H21NO3 — CID 119904478

IUPAC1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-11(2)19-14-6-4-3-5-12(14)9-16-8-7-13(10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyJOWXTGUDWOLCRS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904478) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID119904478
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-11(2)19-14-6-4-3-5-12(14)9-16-8-7-13(10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyJOWXTGUDWOLCRS-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
(2,6-dimethylmorpholin-4-yl)-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]methanone
CID 55916474
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646
(2R)-2-hydroxy-2-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489722
N-[[(3S,4R)-3-(dimethylamino)-1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 91920903
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
N-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86860877

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 119904478) is 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CC(C)Oc1ccccc1CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JOWXTGUDWOLCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)19-14-6-4-3-5-12(14)9-16-8-7-13(10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).