2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid

C18H19FN2O5 — CID 120533488

IUPAC2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Oc1ccc(F)cc1)C(=O)O)c1noc2c1CCCCC2
InChIInChI=1S/C18H19FN2O5/c19-11-6-8-12(9-7-11)25-15(18(23)24)10-20-17(22)16-13-4-2-1-3-5-14(13)26-21-16/h6-9,15H,1-5,10H2,(H,20,22)(H,23,24)
InChIKeyWCVGXUZKLZLWSW-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.34
Rot. Bonds6

About 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid

2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid (PubChem CID 120533488) has the molecular formula C18H19FN2O5 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
PubChem CID120533488
Molecular FormulaC18H19FN2O5
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Name2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Oc1ccc(F)cc1)C(=O)O)c1noc2c1CCCCC2
InChIInChI=1S/C18H19FN2O5/c19-11-6-8-12(9-7-11)25-15(18(23)24)10-20-17(22)16-13-4-2-1-3-5-14(13)26-21-16/h6-9,15H,1-5,10H2,(H,20,22)(H,23,24)
InChIKeyWCVGXUZKLZLWSW-UHFFFAOYSA-N
XLogP2.34
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid with MolForge

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Related Compounds

N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120524925
2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533474
2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
CID 119245485
3-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-(4-fluorophenoxy)propanoic acid
CID 120533520
ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
CID 124573025
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96530829
(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
CID 97310654
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid (CID 120533488) is 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid is O=C(NCC(Oc1ccc(F)cc1)C(=O)O)c1noc2c1CCCCC2.
What is the InChIKey of 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The InChIKey is WCVGXUZKLZLWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5/c19-11-6-8-12(9-7-11)25-15(18(23)24)10-20-17(22)16-13-4-2-1-3-5-14(13)26-21-16/h6-9,15H,1-5,10H2,(H,20,22)(H,23,24).
What are the key properties of 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid has a molecular weight of 362.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 120533488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).