1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C17H22BrNO4 — CID 122036622

IUPAC1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESC=CCOc1c(Br)cc(CN2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C17H22BrNO4/c1-3-8-23-16-13(18)9-12(10-15(16)22-4-2)11-19-7-5-6-14(19)17(20)21/h3,9-10,14H,1,4-8,11H2,2H3,(H,20,21)
InChIKeyYIOSVXHUBFGHFO-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.46
Rot. Bonds8

About 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122036622) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122036622
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESC=CCOc1c(Br)cc(CN2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C17H22BrNO4/c1-3-8-23-16-13(18)9-12(10-15(16)22-4-2)11-19-7-5-6-14(19)17(20)21/h3,9-10,14H,1,4-8,11H2,2H3,(H,20,21)
InChIKeyYIOSVXHUBFGHFO-UHFFFAOYSA-N
XLogP3.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 122046862
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447
(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038260
2-bromo-4-[(2,3-dimethylpiperidin-1-yl)methyl]-6-ethoxyphenol
CID 82986221
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
CID 100583717
(2R)-1-[(3,5-dibromo-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038436
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 122036622) is 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is C=CCOc1c(Br)cc(CN2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YIOSVXHUBFGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-3-8-23-16-13(18)9-12(10-15(16)22-4-2)11-19-7-5-6-14(19)17(20)21/h3,9-10,14H,1,4-8,11H2,2H3,(H,20,21).
What are the key properties of 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122036622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).