methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate

C13H22O4 — CID 11241969

IUPACmethyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H](C)C2OCCO2)CC[C@@H]1C
InChIInChI=1S/C13H22O4/c1-8-4-5-10(11(8)12(14)15-3)9(2)13-16-6-7-17-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyKHDGVKDQQCEUOC-UKKRHICBSA-N
MW242.31 g/mol
LogP1.83
Rot. Bonds3

About methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate

methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate (PubChem CID 11241969) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate
PubChem CID11241969
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H](C)C2OCCO2)CC[C@@H]1C
InChIInChI=1S/C13H22O4/c1-8-4-5-10(11(8)12(14)15-3)9(2)13-16-6-7-17-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyKHDGVKDQQCEUOC-UKKRHICBSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate (CID 11241969) is methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate is COC(=O)[C@H]1[C@@H]([C@H](C)C2OCCO2)CC[C@@H]1C.
What is the InChIKey of methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate?
The InChIKey is KHDGVKDQQCEUOC-UKKRHICBSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-4-5-10(11(8)12(14)15-3)9(2)13-16-6-7-17-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate?
methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-2-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11241969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).