tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate

C17H27NO5 — CID 118879369

IUPACtert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CC(O)(CC(OC(=O)CN)(C3)C1)C2
InChIInChI=1S/C17H27NO5/c1-14(2,3)23-13(20)15-4-11-5-16(21,8-15)10-17(6-11,9-15)22-12(19)7-18/h11,21H,4-10,18H2,1-3H3
InChIKeyBSFOTUZVHVRXSF-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate

tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate (PubChem CID 118879369) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
PubChem CID118879369
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CC(O)(CC(OC(=O)CN)(C3)C1)C2
InChIInChI=1S/C17H27NO5/c1-14(2,3)23-13(20)15-4-11-5-16(21,8-15)10-17(6-11,9-15)22-12(19)7-18/h11,21H,4-10,18H2,1-3H3
InChIKeyBSFOTUZVHVRXSF-UHFFFAOYSA-N
XLogP1.28
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate
CID 163683848
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
CID 162217763
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
CID 22986505
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
CID 71189000
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate (CID 118879369) is tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate is CC(C)(C)OC(=O)C12CC3CC(O)(CC(OC(=O)CN)(C3)C1)C2.
What is the InChIKey of tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate?
The InChIKey is BSFOTUZVHVRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-14(2,3)23-13(20)15-4-11-5-16(21,8-15)10-17(6-11,9-15)22-12(19)7-18/h11,21H,4-10,18H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate?
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 118879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).