2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid

C8H12O4 — CID 154577407

IUPAC2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid
SMILESCCOC(=O)[C@@H]1C[C@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-12-8(11)6-3-5(6)4-7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyITQVRJZDONRTAD-NTSWFWBYSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds4

About 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid

2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid (PubChem CID 154577407) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid
PubChem CID154577407
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid
SMILESCCOC(=O)[C@@H]1C[C@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-12-8(11)6-3-5(6)4-7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyITQVRJZDONRTAD-NTSWFWBYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid?
The IUPAC name of 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid (CID 154577407) is 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid?
The canonical SMILES for 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid is CCOC(=O)[C@@H]1C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid?
The InChIKey is ITQVRJZDONRTAD-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-12-8(11)6-3-5(6)4-7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid?
2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-ethoxycarbonylcyclopropyl]acetic acid is sourced from PubChem (CID 154577407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).