2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid

C11H20N2O3 — CID 135375416

IUPAC2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C2CNCC2O1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)9-6-13(10(14)15)7-4-12-5-8(7)16-9/h7-9,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyYBMBSWSVOHOERJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.75
Rot. Bonds

About 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid

2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid (PubChem CID 135375416) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid
PubChem CID135375416
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C2CNCC2O1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)9-6-13(10(14)15)7-4-12-5-8(7)16-9/h7-9,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyYBMBSWSVOHOERJ-UHFFFAOYSA-N
XLogP0.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid with MolForge

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Related Compounds

bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine
CID 172811806
2,6-ditert-butylmorpholine;oxalic acid
CID 121023541
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone
CID 126787152
2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 162147386
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 68697896
2-tert-butyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 91212132
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 134496171
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid (CID 135375416) is 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C2CNCC2O1.
What is the InChIKey of 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid?
The InChIKey is YBMBSWSVOHOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)9-6-13(10(14)15)7-4-12-5-8(7)16-9/h7-9,12H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid?
2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid is sourced from PubChem (CID 135375416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).