3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO4 — CID 114797251

IUPAC3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H21NO4/c17-6-4-9-3-5-16(8-9)14(18)12-10-1-2-11(7-10)13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20)
InChIKeyWVFCVIPAVWTODB-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.74
Rot. Bonds4

About 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114797251) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114797251
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H21NO4/c17-6-4-9-3-5-16(8-9)14(18)12-10-1-2-11(7-10)13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20)
InChIKeyWVFCVIPAVWTODB-UHFFFAOYSA-N
XLogP0.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 114797273
7-bicyclo[4.1.0]heptanyl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113340532
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726372
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetic acid
CID 104767982
3-(2-ethylmorpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43562554
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
CID 115775330
3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114543519
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
2-[1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 114798908
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 114797528

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114797251) is 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(CCO)C1.
What is the InChIKey of 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WVFCVIPAVWTODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-6-4-9-3-5-16(8-9)14(18)12-10-1-2-11(7-10)13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20).
What are the key properties of 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114797251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).