4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid

C18H20N2O5 — CID 136556152

IUPAC4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C2(C(=O)NCc3ccc(C(=O)O)cc3)CCOCC2)on1
InChIInChI=1S/C18H20N2O5/c1-12-10-15(25-20-12)18(6-8-24-9-7-18)17(23)19-11-13-2-4-14(5-3-13)16(21)22/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,21,22)
InChIKeyRVCDVLCJMLFBTL-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.05
Rot. Bonds5

About 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid

4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 136556152) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
PubChem CID136556152
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C2(C(=O)NCc3ccc(C(=O)O)cc3)CCOCC2)on1
InChIInChI=1S/C18H20N2O5/c1-12-10-15(25-20-12)18(6-8-24-9-7-18)17(23)19-11-13-2-4-14(5-3-13)16(21)22/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,21,22)
InChIKeyRVCDVLCJMLFBTL-UHFFFAOYSA-N
XLogP2.05
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
CID 99038411
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
4-(3,5-dimethylphenyl)-N-[(4-piperidin-1-ylphenyl)methyl]oxane-4-carboxamide
CID 46951727
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
N-[(3-methoxy-4-methylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 51092485
1-(4-tert-butylphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 49332395
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
CID 120521612

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid (CID 136556152) is 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid is Cc1cc(C2(C(=O)NCc3ccc(C(=O)O)cc3)CCOCC2)on1.
What is the InChIKey of 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is RVCDVLCJMLFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-10-15(25-20-12)18(6-8-24-9-7-18)17(23)19-11-13-2-4-14(5-3-13)16(21)22/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136556152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).