4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid

C14H17NO4 — CID 114114464

IUPAC4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
SMILESCC1(NC(=O)c2ccc(C(=O)O)cc2)CCCOC1
InChIInChI=1S/C14H17NO4/c1-14(7-2-8-19-9-14)15-12(16)10-3-5-11(6-4-10)13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyHHDGTEMGVUYFKJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.68
Rot. Bonds3

About 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid

4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid (PubChem CID 114114464) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
PubChem CID114114464
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
SMILESCC1(NC(=O)c2ccc(C(=O)O)cc2)CCCOC1
InChIInChI=1S/C14H17NO4/c1-14(7-2-8-19-9-14)15-12(16)10-3-5-11(6-4-10)13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyHHDGTEMGVUYFKJ-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 506064
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4-(Morpholin-4-ylmethyl)benzoic acid hydrochloride
CID 2729255
4-(Morpholine-4-carbonyl)benzoic acid
CID 4714236
Methyl 4-{[(4-hydroxybutyl)amino]carbonyl}benzoate
CID 4381083
2'-{[(2-Methoxyethyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 2142426
3-(N-{[4-(ethoxycarbonyl)phenyl]methyl}carbamoyl)propanoic acid
CID 883266
4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoic acid
CID 45486415
4-((Cis-2,6-dimethylmorpholin-4-yl)methyl)benzoic acid
CID 27351779
4-(tert-Butylcarbamoyl)benzoic acid
CID 43452670
4-(2-Hydroxyethylcarbamoyl)benzoic acid
CID 53876467

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid (CID 114114464) is 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid is CC1(NC(=O)c2ccc(C(=O)O)cc2)CCCOC1.
What is the InChIKey of 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid?
The InChIKey is HHDGTEMGVUYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(7-2-8-19-9-14)15-12(16)10-3-5-11(6-4-10)13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid?
4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 114114464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).