(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid

C8H14O3 — CID 130765160

IUPAC(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCO[C@@H]1[C@@H](C(=O)O)[C@@H]1C(C)C
InChIInChI=1S/C8H14O3/c1-4(2)5-6(8(9)10)7(5)11-3/h4-7H,1-3H3,(H,9,10)/t5-,6-,7-/m0/s1
InChIKeyKCCFKATXYGTEBQ-ACZMJKKPSA-N
MW158.20 g/mol
LogP0.99
Rot. Bonds3

About (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid

(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 130765160) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID130765160
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCO[C@@H]1[C@@H](C(=O)O)[C@@H]1C(C)C
InChIInChI=1S/C8H14O3/c1-4(2)5-6(8(9)10)7(5)11-3/h4-7H,1-3H3,(H,9,10)/t5-,6-,7-/m0/s1
InChIKeyKCCFKATXYGTEBQ-ACZMJKKPSA-N
XLogP0.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid (CID 130765160) is (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid is CO[C@@H]1[C@@H](C(=O)O)[C@@H]1C(C)C.
What is the InChIKey of (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is KCCFKATXYGTEBQ-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H14O3/c1-4(2)5-6(8(9)10)7(5)11-3/h4-7H,1-3H3,(H,9,10)/t5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 130765160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).