(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C17H25NO4 — CID 122038768

IUPAC(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C17H25NO4/c1-3-4-10-22-16-11-13(7-8-15(16)21-2)12-18-9-5-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyKDEQXBBSXUPPMB-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.92
Rot. Bonds8

About (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038768) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038768
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C17H25NO4/c1-3-4-10-22-16-11-13(7-8-15(16)21-2)12-18-9-5-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyKDEQXBBSXUPPMB-AWEZNQCLSA-N
XLogP2.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 122038768) is (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCCCOc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC.
What is the InChIKey of (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KDEQXBBSXUPPMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-10-22-16-11-13(7-8-15(16)21-2)12-18-9-5-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).