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

C17H25F3O3 — CID 59229019

IUPAC(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(21)23-10-15-5-11-4-12(6-15)8-16(22,7-11)9-15/h11-12,22H,3-10H2,1-2H3
InChIKeyGDNMEHGCVJOBKJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.84
Rot. Bonds4

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

(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59229019) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59229019
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(21)23-10-15-5-11-4-12(6-15)8-16(22,7-11)9-15/h11-12,22H,3-10H2,1-2H3
InChIKeyGDNMEHGCVJOBKJ-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
3-(2-fluoro-2-methylbutyl)adamantan-1-ol
CID 58761451
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
CID 140639452

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate (CID 59229019) is (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is GDNMEHGCVJOBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(21)23-10-15-5-11-4-12(6-15)8-16(22,7-11)9-15/h11-12,22H,3-10H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate?
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 334.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59229019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).