4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid

C17H21NO5 — CID 122108588

IUPAC4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(Oc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C17H21NO5/c19-14(17(6-7-17)23-13-4-2-1-3-5-13)18-12-16(15(20)21)8-10-22-11-9-16/h1-5H,6-12H2,(H,18,19)(H,20,21)
InChIKeyBQXLKZSAMARAPV-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.60
Rot. Bonds6

About 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 122108588) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID122108588
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(Oc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C17H21NO5/c19-14(17(6-7-17)23-13-4-2-1-3-5-13)18-12-16(15(20)21)8-10-22-11-9-16/h1-5H,6-12H2,(H,18,19)(H,20,21)
InChIKeyBQXLKZSAMARAPV-UHFFFAOYSA-N
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120543239
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541544
4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440290

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid (CID 122108588) is 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNC(=O)C2(Oc3ccccc3)CC2)CCOCC1.
What is the InChIKey of 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is BQXLKZSAMARAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-14(17(6-7-17)23-13-4-2-1-3-5-13)18-12-16(15(20)21)8-10-22-11-9-16/h1-5H,6-12H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 122108588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).