sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate

C6H9NaO3 — CID 178200007

IUPACsodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)[O-])C[C@@H]1CO.[Na+]
InChIInChI=1S/C6H10O3.Na/c1-6(5(8)9)2-4(6)3-7;/h4,7H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,6+;/m1./s1
InChIKeyKRIOJAOIESNGOR-MYSBMPOLSA-M
MW152.12 g/mol
LogP-4.24
Rot. Bonds2

About sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate

sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate (PubChem CID 178200007) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate
PubChem CID178200007
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)[O-])C[C@@H]1CO.[Na+]
InChIInChI=1S/C6H10O3.Na/c1-6(5(8)9)2-4(6)3-7;/h4,7H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,6+;/m1./s1
InChIKeyKRIOJAOIESNGOR-MYSBMPOLSA-M
XLogP-4.24
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-4.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate?
The IUPAC name of sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate (CID 178200007) is sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)[O-])C[C@@H]1CO.[Na+].
What is the InChIKey of sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate?
The InChIKey is KRIOJAOIESNGOR-MYSBMPOLSA-M. The full InChI is InChI=1S/C6H10O3.Na/c1-6(5(8)9)2-4(6)3-7;/h4,7H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,6+;/m1./s1.
What are the key properties of sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate?
sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate has a molecular weight of 152.12 g/mol, XLogP of -4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 178200007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).