tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate

C12H22O3 — CID 14609036

IUPACtert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10,13H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyRKYKGBIWMUZTEB-NXEZZACHSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate

tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate (PubChem CID 14609036) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate
PubChem CID14609036
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10,13H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyRKYKGBIWMUZTEB-NXEZZACHSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate (CID 14609036) is tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCC[C@@H]1CO.
What is the InChIKey of tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate?
The InChIKey is RKYKGBIWMUZTEB-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10,13H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate?
tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 14609036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).