4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H20N2O5 — CID 80721075

IUPAC4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NC2CC3CCC2O3)C1
InChIInChI=1S/C13H20N2O5/c1-19-8-5-10(12(16)17)15(6-8)13(18)14-9-4-7-2-3-11(9)20-7/h7-11H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyBEJWYFWEFYRMTC-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.19
Rot. Bonds3

About 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 80721075) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID80721075
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NC2CC3CCC2O3)C1
InChIInChI=1S/C13H20N2O5/c1-19-8-5-10(12(16)17)15(6-8)13(18)14-9-4-7-2-3-11(9)20-7/h7-11H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyBEJWYFWEFYRMTC-UHFFFAOYSA-N
XLogP0.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 80719933
4-methoxy-1-[(2-methylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63279461
1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 62359093
4-methoxy-1-[(1-methylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197469
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 83113219
1-(cyclobutylmethylcarbamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61197043
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
4-methoxy-1-(piperidin-1-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83019976
4-methoxy-1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192351
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
4-methoxy-1-(3-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 114174500
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 80721075) is 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NC2CC3CCC2O3)C1.
What is the InChIKey of 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BEJWYFWEFYRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-19-8-5-10(12(16)17)15(6-8)13(18)14-9-4-7-2-3-11(9)20-7/h7-11H,2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80721075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).