2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid

C16H21NO4 — CID 82537738

IUPAC2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1CCCN1c1ccccc1C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,15(19)20)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)21-3/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyAECCOENVFSMVGZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid

2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid (PubChem CID 82537738) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
PubChem CID82537738
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1CCCN1c1ccccc1C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,15(19)20)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)21-3/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyAECCOENVFSMVGZ-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
CID 62006621
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512080
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid (CID 82537738) is 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid is COC(=O)C1CCCN1c1ccccc1C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is AECCOENVFSMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,15(19)20)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)21-3/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid?
2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 82537738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).