(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate

C14H20F2O3 — CID 87192096

IUPAC(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate
SMILESO=C(OCC1C2CC3CC(C2)CC1(O)C3)C(F)CF
InChIInChI=1S/C14H20F2O3/c15-6-12(16)13(17)19-7-11-10-2-8-1-9(3-10)5-14(11,18)4-8/h8-12,18H,1-7H2
InChIKeyYQEBTNAGEVUBDI-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.02
Rot. Bonds4

About (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate

(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate (PubChem CID 87192096) has the molecular formula C14H20F2O3 and a molecular weight of 274.31 g/mol. Its IUPAC name is (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate.

Molecular Properties

Compound Name(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate
PubChem CID87192096
Molecular FormulaC14H20F2O3
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate
SMILESO=C(OCC1C2CC3CC(C2)CC1(O)C3)C(F)CF
InChIInChI=1S/C14H20F2O3/c15-6-12(16)13(17)19-7-11-10-2-8-1-9(3-10)5-14(11,18)4-8/h8-12,18H,1-7H2
InChIKeyYQEBTNAGEVUBDI-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
CID 67249997
2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid
CID 66609913
1-adamantyl 2,2-difluoroacetate
CID 58225853
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
(2-ethyl-1-adamantyl) 3-bromopropanoate
CID 91216266
diethyl adamantane-1,2-dicarboxylate
CID 68742806
(2R,7S)-2-chloroadamantan-1-ol
CID 130909196
2-butan-2-yladamantan-1-ol
CID 139951013
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
CID 124567084
2-(2-methyl-1-adamantyl)acetamide
CID 166176592

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate?
The IUPAC name of (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate (CID 87192096) is (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate.
What is the SMILES notation for (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate?
The canonical SMILES for (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate is O=C(OCC1C2CC3CC(C2)CC1(O)C3)C(F)CF.
What is the InChIKey of (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate?
The InChIKey is YQEBTNAGEVUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3/c15-6-12(16)13(17)19-7-11-10-2-8-1-9(3-10)5-14(11,18)4-8/h8-12,18H,1-7H2.
What are the key properties of (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate?
(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate has a molecular weight of 274.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate is sourced from PubChem (CID 87192096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).