3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid

C19H31NO4 — CID 155065220

IUPAC3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)OC2CCCCC21C1CCCCCCCC1
InChIInChI=1S/C19H31NO4/c21-17(22)12-14-20-18(23)24-16-11-7-8-13-19(16,20)15-9-5-3-1-2-4-6-10-15/h15-16H,1-14H2,(H,21,22)
InChIKeyPFRYSEFVFXHEGT-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.35
Rot. Bonds4

About 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid

3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 155065220) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID155065220
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)OC2CCCCC21C1CCCCCCCC1
InChIInChI=1S/C19H31NO4/c21-17(22)12-14-20-18(23)24-16-11-7-8-13-19(16,20)15-9-5-3-1-2-4-6-10-15/h15-16H,1-14H2,(H,21,22)
InChIKeyPFRYSEFVFXHEGT-UHFFFAOYSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid (CID 155065220) is 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid is O=C(O)CCN1C(=O)OC2CCCCC21C1CCCCCCCC1.
What is the InChIKey of 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is PFRYSEFVFXHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c21-17(22)12-14-20-18(23)24-16-11-7-8-13-19(16,20)15-9-5-3-1-2-4-6-10-15/h15-16H,1-14H2,(H,21,22).
What are the key properties of 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid?
3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-cyclononyl-2-oxo-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 155065220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).