ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate

C11H20O3 — CID 10703255

IUPACethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate
SMILES[2H][C@@](C)(C(=O)OCC)[C@H]1CC(C)(C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-5-14-10(13)7(2)8-6-11(3,4)9(8)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1/i7D
InChIKeyNNEYIVTVUZQNJP-HCPOICEASA-N
MW201.28 g/mol
LogP1.59
Rot. Bonds3

About ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate

ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate (PubChem CID 10703255) has the molecular formula C11H20O3 and a molecular weight of 201.28 g/mol. Its IUPAC name is ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate
PubChem CID10703255
Molecular FormulaC11H20O3
Molecular Weight201.28 g/mol
Exact Mass201.15
IUPAC Nameethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate
SMILES[2H][C@@](C)(C(=O)OCC)[C@H]1CC(C)(C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-5-14-10(13)7(2)8-6-11(3,4)9(8)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1/i7D
InChIKeyNNEYIVTVUZQNJP-HCPOICEASA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)propanoate
CID 102280633
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 2-fluoro-2-(1-hydroxy-3-propan-2-ylcyclobutyl)acetate
CID 103564897
ethyl (2S)-2-amino-2-spiro[2.3]hexan-5-ylacetate
CID 166888751
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412
diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
CID 90081340
ethyl (2S)-2-amino-2-[(1R)-2-hydroxycycloheptyl]acetate
CID 91367950
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
CID 79560591
ethyl 2-amino-3-(3,3-difluorocyclobutyl)propanoate
CID 138987441
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate?
The IUPAC name of ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate (CID 10703255) is ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate?
The canonical SMILES for ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate is [2H][C@@](C)(C(=O)OCC)[C@H]1CC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate?
The InChIKey is NNEYIVTVUZQNJP-HCPOICEASA-N. The full InChI is InChI=1S/C11H20O3/c1-5-14-10(13)7(2)8-6-11(3,4)9(8)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1/i7D.
What are the key properties of ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate?
ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate has a molecular weight of 201.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate is sourced from PubChem (CID 10703255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).