4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid

C18H30N2O4 — CID 68640517

IUPAC4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2C(=O)CO[C@H]3CCCC[C@@H]32)CCN1C(=O)O
InChIInChI=1S/C18H30N2O4/c1-18(2,3)15-10-12(8-9-19(15)17(22)23)20-13-6-4-5-7-14(13)24-11-16(20)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13-,14-,15?/m0/s1
InChIKeyIYVGFKQGDYCPTE-GQKFXUNGSA-N
MW338.45 g/mol
LogP2.71
Rot. Bonds1

About 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid

4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 68640517) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID68640517
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2C(=O)CO[C@H]3CCCC[C@@H]32)CCN1C(=O)O
InChIInChI=1S/C18H30N2O4/c1-18(2,3)15-10-12(8-9-19(15)17(22)23)20-13-6-4-5-7-14(13)24-11-16(20)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13-,14-,15?/m0/s1
InChIKeyIYVGFKQGDYCPTE-GQKFXUNGSA-N
XLogP2.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 68640517) is 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(N2C(=O)CO[C@H]3CCCC[C@@H]32)CCN1C(=O)O.
What is the InChIKey of 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is IYVGFKQGDYCPTE-GQKFXUNGSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)15-10-12(8-9-19(15)17(22)23)20-13-6-4-5-7-14(13)24-11-16(20)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13-,14-,15?/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68640517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).