tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

C22H35NO10 — CID 70644066

IUPACtert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)OCC1C[C@@H]2[C@@H](OC(=O)N2C(=O)OC(C)(C)C)[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO10/c1-20(2,3)31-17(25)23-13-10-12(11-28-18(26)32-21(4,5)6)14(15(13)29-16(23)24)30-19(27)33-22(7,8)9/h12-15H,10-11H2,1-9H3/t12?,13-,14-,15-/m1/s1
InChIKeyWGEOFTDLARALGL-KBUZWXASSA-N
MW473.52 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (PubChem CID 70644066) has the molecular formula C22H35NO10 and a molecular weight of 473.52 g/mol. Its IUPAC name is tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
PubChem CID70644066
Molecular FormulaC22H35NO10
Molecular Weight473.52 g/mol
Exact Mass473.23
IUPAC Nametert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)OCC1C[C@@H]2[C@@H](OC(=O)N2C(=O)OC(C)(C)C)[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO10/c1-20(2,3)31-17(25)23-13-10-12(11-28-18(26)32-21(4,5)6)14(15(13)29-16(23)24)30-19(27)33-22(7,8)9/h12-15H,10-11H2,1-9H3/t12?,13-,14-,15-/m1/s1
InChIKeyWGEOFTDLARALGL-KBUZWXASSA-N
XLogP4.40
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 67346906
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 59226412
tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
CID 90236324
tert-butyl [(2S)-5-oxopyrrolidin-2-yl]methyl carbonate
CID 11148606
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766059
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (CID 70644066) is tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is CC(C)(C)OC(=O)OCC1C[C@@H]2[C@@H](OC(=O)N2C(=O)OC(C)(C)C)[C@@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The InChIKey is WGEOFTDLARALGL-KBUZWXASSA-N. The full InChI is InChI=1S/C22H35NO10/c1-20(2,3)31-17(25)23-13-10-12(11-28-18(26)32-21(4,5)6)14(15(13)29-16(23)24)30-19(27)33-22(7,8)9/h12-15H,10-11H2,1-9H3/t12?,13-,14-,15-/m1/s1.
What are the key properties of tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 70644066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).