4-[2-(oxan-4-yl)propanoylamino]benzoic acid

C15H19NO4 — CID 120684653

IUPAC4-[2-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C15H19NO4/c1-10(11-6-8-20-9-7-11)14(17)16-13-4-2-12(3-5-13)15(18)19/h2-5,10-11H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyFZSVODBKZILCRC-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(oxan-4-yl)propanoylamino]benzoic acid

4-[2-(oxan-4-yl)propanoylamino]benzoic acid (PubChem CID 120684653) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[2-(oxan-4-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(oxan-4-yl)propanoylamino]benzoic acid
PubChem CID120684653
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[2-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C15H19NO4/c1-10(11-6-8-20-9-7-11)14(17)16-13-4-2-12(3-5-13)15(18)19/h2-5,10-11H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyFZSVODBKZILCRC-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxyphenyl)-2-(oxan-4-yl)propanamide
CID 110876397
2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120688109
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
2-cyclopropyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110609674
2-cyclopropyl-N-[4-(1-hydroxyethyl)phenyl]propanamide
CID 83148427
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 120785656
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[2-(oxan-4-yl)propanoylamino]benzoic acid (CID 120684653) is 4-[2-(oxan-4-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(oxan-4-yl)propanoylamino]benzoic acid is CC(C(=O)Nc1ccc(C(=O)O)cc1)C1CCOCC1.
What is the InChIKey of 4-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The InChIKey is FZSVODBKZILCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(11-6-8-20-9-7-11)14(17)16-13-4-2-12(3-5-13)15(18)19/h2-5,10-11H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(oxan-4-yl)propanoylamino]benzoic acid?
4-[2-(oxan-4-yl)propanoylamino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 120684653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).