1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

C17H25NO3 — CID 122036587

IUPAC1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)9-11-21-15-7-5-14(6-8-15)12-18-10-3-4-16(18)17(19)20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyJTDOBTFFNOMATG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds7

About 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122036587) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122036587
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)9-11-21-15-7-5-14(6-8-15)12-18-10-3-4-16(18)17(19)20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyJTDOBTFFNOMATG-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608
(2R)-1-[[4-[2-(2-phenyl-5-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171238
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
(2S)-1-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 91793143
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 122036587) is 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is CC(C)CCOc1ccc(CN2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JTDOBTFFNOMATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)9-11-21-15-7-5-14(6-8-15)12-18-10-3-4-16(18)17(19)20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).