3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid

C15H19NO4 — CID 63795107

IUPAC3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C2CCCCO2)c1
InChIInChI=1S/C15H19NO4/c17-14(13-6-1-2-9-20-13)16-8-7-11-4-3-5-12(10-11)15(18)19/h3-5,10,13H,1-2,6-9H2,(H,16,17)(H,18,19)
InChIKeyOHVPFRQVZHFTFU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.61
Rot. Bonds5

About 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid

3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid (PubChem CID 63795107) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
PubChem CID63795107
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C2CCCCO2)c1
InChIInChI=1S/C15H19NO4/c17-14(13-6-1-2-9-20-13)16-8-7-11-4-3-5-12(10-11)15(18)19/h3-5,10,13H,1-2,6-9H2,(H,16,17)(H,18,19)
InChIKeyOHVPFRQVZHFTFU-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
(2R)-N-[2-(4-fluorophenyl)ethyl]oxane-2-carboxamide
CID 96587677
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
CID 62213685
3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
CID 129466556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid (CID 63795107) is 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)C2CCCCO2)c1.
What is the InChIKey of 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid?
The InChIKey is OHVPFRQVZHFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(13-6-1-2-9-20-13)16-8-7-11-4-3-5-12(10-11)15(18)19/h3-5,10,13H,1-2,6-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid?
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63795107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).