ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate

C9H16O3 — CID 100980301

IUPACethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
SMILESCCOC(=O)C[C@H]1CC(C)[C@@H]1O
InChIInChI=1S/C9H16O3/c1-3-12-8(10)5-7-4-6(2)9(7)11/h6-7,9,11H,3-5H2,1-2H3/t6?,7-,9+/m1/s1
InChIKeyATKRFGBXGJNBFK-HEWOVZETSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds3

About ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate

ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate (PubChem CID 100980301) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
PubChem CID100980301
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
SMILESCCOC(=O)C[C@H]1CC(C)[C@@H]1O
InChIInChI=1S/C9H16O3/c1-3-12-8(10)5-7-4-6(2)9(7)11/h6-7,9,11H,3-5H2,1-2H3/t6?,7-,9+/m1/s1
InChIKeyATKRFGBXGJNBFK-HEWOVZETSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate (CID 100980301) is ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate is CCOC(=O)C[C@H]1CC(C)[C@@H]1O.
What is the InChIKey of ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate?
The InChIKey is ATKRFGBXGJNBFK-HEWOVZETSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-12-8(10)5-7-4-6(2)9(7)11/h6-7,9,11H,3-5H2,1-2H3/t6?,7-,9+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate?
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate has a molecular weight of 172.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate is sourced from PubChem (CID 100980301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).