(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid

C12H20O4 — CID 46187915

IUPAC(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid
SMILESCC(=O)OC[C@H]1[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C12H20O4/c1-7-4-5-10(8(2)12(14)15)11(7)6-16-9(3)13/h7-8,10-11H,4-6H2,1-3H3,(H,14,15)/t7-,8+,10+,11+/m0/s1
InChIKeyQKEUXZZOFTYFOW-SCVMZPAESA-N
MW228.29 g/mol
LogP1.93
Rot. Bonds4

About (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid

(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid (PubChem CID 46187915) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid
PubChem CID46187915
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid
SMILESCC(=O)OC[C@H]1[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C12H20O4/c1-7-4-5-10(8(2)12(14)15)11(7)6-16-9(3)13/h7-8,10-11H,4-6H2,1-3H3,(H,14,15)/t7-,8+,10+,11+/m0/s1
InChIKeyQKEUXZZOFTYFOW-SCVMZPAESA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,5S)-2-[(1S)-1-carboxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 131215292
2-(2-methyl-5-propan-2-ylcyclopentyl)acetic acid
CID 121221263
cyclopropylmethyl acetate
CID 538333
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
2-[(1R,4R,5S)-5-(acetyloxymethyl)-4-methylcyclopent-2-en-1-yl]acetic acid
CID 102302499
2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 44633377
4-(1-carboxyethyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 164608551
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid (CID 46187915) is (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid is CC(=O)OC[C@H]1[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C.
What is the InChIKey of (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid?
The InChIKey is QKEUXZZOFTYFOW-SCVMZPAESA-N. The full InChI is InChI=1S/C12H20O4/c1-7-4-5-10(8(2)12(14)15)11(7)6-16-9(3)13/h7-8,10-11H,4-6H2,1-3H3,(H,14,15)/t7-,8+,10+,11+/m0/s1.
What are the key properties of (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid?
(2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,3S)-2-(acetyloxymethyl)-3-methylcyclopentyl]propanoic acid is sourced from PubChem (CID 46187915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).