1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C18H27NO3 — CID 4612609

IUPAC1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(OC)c(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C18H27NO3/c1-5-18(2,3)14-8-9-16(22-4)13(11-14)12-19-10-6-7-15(19)17(20)21/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,21)
InChIKeyIKUSGDYWPADMLK-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.43
Rot. Bonds6

About 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4612609) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID4612609
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(OC)c(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C18H27NO3/c1-5-18(2,3)14-8-9-16(22-4)13(11-14)12-19-10-6-7-15(19)17(20)21/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,21)
InChIKeyIKUSGDYWPADMLK-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909419
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
(2R)-1-[(2-methoxy-5-pyrazol-1-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 167938640
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 4612609) is 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CCC(C)(C)c1ccc(OC)c(CN2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IKUSGDYWPADMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-18(2,3)14-8-9-16(22-4)13(11-14)12-19-10-6-7-15(19)17(20)21/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,21).
What are the key properties of 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4612609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).