3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid

C12H20N2O4 — CID 81071061

IUPAC3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC1CC2CCC1O2)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(4-11(15)16)6-13-12(17)14-9-5-8-2-3-10(9)18-8/h7-10H,2-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNRDQEELXWFFCQS-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.72
Rot. Bonds5

About 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid

3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid (PubChem CID 81071061) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
PubChem CID81071061
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC1CC2CCC1O2)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(4-11(15)16)6-13-12(17)14-9-5-8-2-3-10(9)18-8/h7-10H,2-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNRDQEELXWFFCQS-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
1-(2-methyl-3-methylsulfanylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587193
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80721144
(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80719419
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107828479
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid (CID 81071061) is 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid is CC(CNC(=O)NC1CC2CCC1O2)CC(=O)O.
What is the InChIKey of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is NRDQEELXWFFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(4-11(15)16)6-13-12(17)14-9-5-8-2-3-10(9)18-8/h7-10H,2-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid?
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).