tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid

C17H29NO3 — CID 57465640

IUPACtert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
SMILESCC12CC3(C)CC(O)(C1)CC(N(C(=O)O)C(C)(C)C)(C2)C3
InChIInChI=1S/C17H29NO3/c1-13(2,3)18(12(19)20)16-7-14(4)6-15(5,8-16)10-17(21,9-14)11-16/h21H,6-11H2,1-5H3,(H,19,20)
InChIKeyWTUPSKMYRBSYOP-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid

tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid (PubChem CID 57465640) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
PubChem CID57465640
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
SMILESCC12CC3(C)CC(O)(C1)CC(N(C(=O)O)C(C)(C)C)(C2)C3
InChIInChI=1S/C17H29NO3/c1-13(2,3)18(12(19)20)16-7-14(4)6-15(5,8-16)10-17(21,9-14)11-16/h21H,6-11H2,1-5H3,(H,19,20)
InChIKeyWTUPSKMYRBSYOP-UHFFFAOYSA-N
XLogP3.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid?
The IUPAC name of tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid (CID 57465640) is tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid?
The canonical SMILES for tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid is CC12CC3(C)CC(O)(C1)CC(N(C(=O)O)C(C)(C)C)(C2)C3.
What is the InChIKey of tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid?
The InChIKey is WTUPSKMYRBSYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13(2,3)18(12(19)20)16-7-14(4)6-15(5,8-16)10-17(21,9-14)11-16/h21H,6-11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid?
tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid has a molecular weight of 295.42 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid is sourced from PubChem (CID 57465640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).