3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid

C13H17NO4 — CID 175088791

IUPAC3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid
SMILESCON1CCCOCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-17-14-6-3-7-18-9-12(14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyATLRYRAVTXLRSB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.71
Rot. Bonds3

About 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid

3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid (PubChem CID 175088791) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid
PubChem CID175088791
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid
SMILESCON1CCCOCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-17-14-6-3-7-18-9-12(14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyATLRYRAVTXLRSB-UHFFFAOYSA-N
XLogP1.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
4-methyl-3-phenyl-1,4-oxazepane
CID 144722829
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
benzoic acid;oxane
CID 158907979
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid?
The IUPAC name of 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid (CID 175088791) is 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid.
What is the SMILES notation for 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid?
The canonical SMILES for 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid is CON1CCCOCC1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid?
The InChIKey is ATLRYRAVTXLRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-14-6-3-7-18-9-12(14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid?
3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1,4-oxazepan-3-yl)benzoic acid is sourced from PubChem (CID 175088791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).