sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

C7H11NaO3 — CID 167728191

IUPACsodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])[C@@H]1CO.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5-;/m0./s1
InChIKeyZDUFOLBUBAHTJI-FHAQVOQBSA-M
MW166.15 g/mol
LogP-4.00
Rot. Bonds2

About sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 167728191) has the molecular formula C7H11NaO3 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID167728191
Molecular FormulaC7H11NaO3
Molecular Weight166.15 g/mol
Exact Mass166.06
IUPAC Namesodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])[C@@H]1CO.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5-;/m0./s1
InChIKeyZDUFOLBUBAHTJI-FHAQVOQBSA-M
XLogP-4.00
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-4.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 167728191) is sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)[O-])[C@@H]1CO.[Na+].
What is the InChIKey of sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZDUFOLBUBAHTJI-FHAQVOQBSA-M. The full InChI is InChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-,5-;/m0./s1.
What are the key properties of sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 166.15 g/mol, XLogP of -4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 167728191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).