trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid

C14H25NO6 — CID 159639434

IUPACtrans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]1COC.CN[C@@]1(C(=O)O)C[C@@H]1CO
InChIInChI=1S/C8H14O3.C6H11NO3/c1-3-8(7(9)10)4-6(8)5-11-2;1-7-6(5(9)10)2-4(6)3-8/h6H,3-5H2,1-2H3,(H,9,10);4,7-8H,2-3H2,1H3,(H,9,10)/t6-,8-;4-,6+/m11/s1
InChIKeyMQDVJVGNLWBXSZ-LYUALXJZSA-N
MW303.36 g/mol
LogP0.18
Rot. Bonds7

About trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid (PubChem CID 159639434) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
PubChem CID159639434
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametrans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]1COC.CN[C@@]1(C(=O)O)C[C@@H]1CO
InChIInChI=1S/C8H14O3.C6H11NO3/c1-3-8(7(9)10)4-6(8)5-11-2;1-7-6(5(9)10)2-4(6)3-8/h6H,3-5H2,1-2H3,(H,9,10);4,7-8H,2-3H2,1H3,(H,9,10)/t6-,8-;4-,6+/m11/s1
InChIKeyMQDVJVGNLWBXSZ-LYUALXJZSA-N
XLogP0.18
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid (CID 159639434) is trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]1COC.CN[C@@]1(C(=O)O)C[C@@H]1CO.
What is the InChIKey of trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
The InChIKey is MQDVJVGNLWBXSZ-LYUALXJZSA-N. The full InChI is InChI=1S/C8H14O3.C6H11NO3/c1-3-8(7(9)10)4-6(8)5-11-2;1-7-6(5(9)10)2-4(6)3-8/h6H,3-5H2,1-2H3,(H,9,10);4,7-8H,2-3H2,1H3,(H,9,10)/t6-,8-;4-,6+/m11/s1.
What are the key properties of trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159639434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).