3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid

C15H20N2O4 — CID 115340590

IUPAC3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)NCC2CCCO2)c1
InChIInChI=1S/C15H20N2O4/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyZHRMPGRFAWLNBX-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.00
Rot. Bonds6

About 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid

3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 115340590) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
PubChem CID115340590
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)NCC2CCCO2)c1
InChIInChI=1S/C15H20N2O4/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyZHRMPGRFAWLNBX-UHFFFAOYSA-N
XLogP2.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
CID 122079897
1-(oxolan-2-ylmethyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 20974342
1-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylphenyl)urea
CID 60572820
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95185510
1-[3-(1H-imidazol-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 118764097
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 61341839
1-[3-(2-aminopyrimidin-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 70921160
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid (CID 115340590) is 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is ZHRMPGRFAWLNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115340590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).