1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid

C10H14BrNO5 — CID 70314994

IUPAC1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCN1C(=O)CBr
InChIInChI=1S/C10H14BrNO5/c1-2-17-9(16)10(8(14)15)4-3-5-12(10)7(13)6-11/h2-6H2,1H3,(H,14,15)
InChIKeyAZXHJDWFPHWSJS-UHFFFAOYSA-N
MW308.13 g/mol
LogP0.39
Rot. Bonds4

About 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid

1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70314994) has the molecular formula C10H14BrNO5 and a molecular weight of 308.13 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70314994
Molecular FormulaC10H14BrNO5
Molecular Weight308.13 g/mol
Exact Mass307.01
IUPAC Name1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCN1C(=O)CBr
InChIInChI=1S/C10H14BrNO5/c1-2-17-9(16)10(8(14)15)4-3-5-12(10)7(13)6-11/h2-6H2,1H3,(H,14,15)
InChIKeyAZXHJDWFPHWSJS-UHFFFAOYSA-N
XLogP0.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 172854338
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
CID 83042795
(2R)-2-[(2S)-2-amino-3-cyclopentylpropanoyl]-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70070089
1-O-tert-butyl 2-O-ethyl 2-(1-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 22358756
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
2-methyl-1-(2-propylpentanoyl)pyrrolidine-2-carboxylic acid
CID 82985562
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70314994) is 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid is CCOC(=O)C1(C(=O)O)CCCN1C(=O)CBr.
What is the InChIKey of 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is AZXHJDWFPHWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO5/c1-2-17-9(16)10(8(14)15)4-3-5-12(10)7(13)6-11/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 308.13 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70314994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).