2-ethoxycarbonylpyrrolidine-2-carboxylic acid

C8H13NO4 — CID 70318917

IUPAC2-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCN1
InChIInChI=1S/C8H13NO4/c1-2-13-7(12)8(6(10)11)4-3-5-9-8/h9H,2-5H2,1H3,(H,10,11)
InChIKeyHMXVPJLMPKJQNT-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.24
Rot. Bonds3

About 2-ethoxycarbonylpyrrolidine-2-carboxylic acid

2-ethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70318917) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-ethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70318917
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCN1
InChIInChI=1S/C8H13NO4/c1-2-13-7(12)8(6(10)11)4-3-5-9-8/h9H,2-5H2,1H3,(H,10,11)
InChIKeyHMXVPJLMPKJQNT-UHFFFAOYSA-N
XLogP-0.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-4,4-dimethylpiperidine-2-carboxylic acid
CID 67835245
ethyl (2S)-2-methylpyrrolidine-2-carboxylate
CID 45115906
2-benzoylpyrrolidine-2-carboxylic acid
CID 70416090
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
(2R)-2-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 151194451
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144
ethyl 3-fluoropiperidine-3-carboxylate;hydrochloride
CID 137331820
diethyl 5-(1-ethoxyethoxy)piperidine-2,2-dicarboxylate
CID 139563478
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70318917) is 2-ethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonylpyrrolidine-2-carboxylic acid is CCOC(=O)C1(C(=O)O)CCCN1.
What is the InChIKey of 2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is HMXVPJLMPKJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-13-7(12)8(6(10)11)4-3-5-9-8/h9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-ethoxycarbonylpyrrolidine-2-carboxylic acid?
2-ethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).