tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate

C15H20O4 — CID 101281107

IUPACtert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H]2C[C@H]3C[C@H](C[C@@H]1C3=O)C2=O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3/t7-,8-,9+,10+/m1/s1
InChIKeyFNHWXKMBBMVCFE-IMSYWVGJSA-N
MW264.32 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate

tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate (PubChem CID 101281107) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
PubChem CID101281107
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H]2C[C@H]3C[C@H](C[C@@H]1C3=O)C2=O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3/t7-,8-,9+,10+/m1/s1
InChIKeyFNHWXKMBBMVCFE-IMSYWVGJSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
CID 546645
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 75302734
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
CID 130475858
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate (CID 101281107) is tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate is CC(C)(C)OC(=O)C1[C@@H]2C[C@H]3C[C@H](C[C@@H]1C3=O)C2=O.
What is the InChIKey of tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate?
The InChIKey is FNHWXKMBBMVCFE-IMSYWVGJSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate?
tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate is sourced from PubChem (CID 101281107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).