3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid

C15H26N2O4 — CID 65263657

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)N1CCOC2CCCC21)C(C)(C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-14(2,12(18)19)15(3,4)16-13(20)17-8-9-21-11-7-5-6-10(11)17/h10-11H,5-9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHZBBGEVVZNWPJH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.84
Rot. Bonds3

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65263657) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65263657
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)N1CCOC2CCCC21)C(C)(C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-14(2,12(18)19)15(3,4)16-13(20)17-8-9-21-11-7-5-6-10(11)17/h10-11H,5-9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHZBBGEVVZNWPJH-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid (CID 65263657) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)N1CCOC2CCCC21)C(C)(C)C(=O)O.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is HZBBGEVVZNWPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2,12(18)19)15(3,4)16-13(20)17-8-9-21-11-7-5-6-10(11)17/h10-11H,5-9H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65263657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).