tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate

C12H21NO4 — CID 71305956

IUPACtert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](O)CC[C@@H]21
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-7-16-10-8(13)4-5-9(10)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyDEBYLXLPFDDYAG-GUBZILKMSA-N
MW243.30 g/mol
LogP1.15
Rot. Bonds

About tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate

tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate (PubChem CID 71305956) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
PubChem CID71305956
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](O)CC[C@@H]21
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-7-16-10-8(13)4-5-9(10)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyDEBYLXLPFDDYAG-GUBZILKMSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 124931795
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl 6-amino-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 155977943
tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131017793
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 166524590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate (CID 71305956) is tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](O)CC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
The InChIKey is DEBYLXLPFDDYAG-GUBZILKMSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-7-16-10-8(13)4-5-9(10)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate?
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 71305956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).