(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate

C16H27NO3 — CID 130207603

IUPAC(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
SMILESCCC(C)(NC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H27NO3/c1-4-14(2,17-3)13(18)20-16-8-11-5-12(9-16)7-15(19,6-11)10-16/h11-12,17,19H,4-10H2,1-3H3
InChIKeyVXSWMCWBTNSCKQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.00
Rot. Bonds4

About (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate

(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate (PubChem CID 130207603) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
PubChem CID130207603
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
SMILESCCC(C)(NC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H27NO3/c1-4-14(2,17-3)13(18)20-16-8-11-5-12(9-16)7-15(19,6-11)10-16/h11-12,17,19H,4-10H2,1-3H3
InChIKeyVXSWMCWBTNSCKQ-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate
CID 147898263
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate (CID 130207603) is (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate is CCC(C)(NC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate?
The InChIKey is VXSWMCWBTNSCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-14(2,17-3)13(18)20-16-8-11-5-12(9-16)7-15(19,6-11)10-16/h11-12,17,19H,4-10H2,1-3H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate?
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate has a molecular weight of 281.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 130207603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).