4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid

C15H19NO4 — CID 119353374

IUPAC4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
SMILESO=C(CCC1CCOC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c17-14(6-3-12-7-8-20-10-12)16-9-11-1-4-13(5-2-11)15(18)19/h1-2,4-5,12H,3,6-10H2,(H,16,17)(H,18,19)
InChIKeyOMWWXFDFAMPPEG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.82
Rot. Bonds6

About 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid

4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid (PubChem CID 119353374) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
PubChem CID119353374
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
SMILESO=C(CCC1CCOC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c17-14(6-3-12-7-8-20-10-12)16-9-11-1-4-13(5-2-11)15(18)19/h1-2,4-5,12H,3,6-10H2,(H,16,17)(H,18,19)
InChIKeyOMWWXFDFAMPPEG-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
N,N-dimethyl-4-[[[2-(oxolan-3-yl)acetyl]amino]methyl]benzamide
CID 122566630
3-[3-(oxolan-3-yl)propanoylamino]propanoic acid
CID 119351070
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
N-(2-amino-2-phenylethyl)-3-(oxolan-3-yl)propanamide
CID 119528776
2-(oxolan-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 131902739
N-[[4-(chloromethyl)phenyl]methyl]-3-cyclopentylpropanamide
CID 107233470
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid (CID 119353374) is 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid is O=C(CCC1CCOC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is OMWWXFDFAMPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(6-3-12-7-8-20-10-12)16-9-11-1-4-13(5-2-11)15(18)19/h1-2,4-5,12H,3,6-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid?
4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 119353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).