3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid

C15H20N2O4 — CID 104501854

IUPAC3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1
InChIInChI=1S/C15H20N2O4/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQYHSATOZWLWDGO-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid

3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid (PubChem CID 104501854) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
PubChem CID104501854
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1
InChIInChI=1S/C15H20N2O4/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQYHSATOZWLWDGO-UHFFFAOYSA-N
XLogP2.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 103064164
1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908
2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid
CID 80549065
N-ethyl-4-[[(3R)-oxolan-3-yl]carbamoylamino]-N-phenylbenzamide
CID 97272330
1-(6-ethoxy-3-pyridinyl)-3-(oxolan-3-yl)urea
CID 115759514
(2R)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
CID 94002412
1-(oxolan-3-yl)-3-[3-[(propan-2-ylamino)methyl]phenyl]urea
CID 106911627
(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
CID 94002410
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
1-(oxolan-3-yl)-3-(1-pyridin-4-ylethyl)urea
CID 115758270

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid (CID 104501854) is 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1.
What is the InChIKey of 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is QYHSATOZWLWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid?
3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 104501854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).