2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide

C18H28BrNO7 — CID 175723967

IUPAC2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide
SMILESBr.CC(C)C(=O)OC[C@H]1OC(C#N)C(C(C)(C)C(=O)O)C1C(C)(C)C(=O)O
InChIInChI=1S/C18H27NO7.BrH/c1-9(2)14(20)25-8-11-13(18(5,6)16(23)24)12(10(7-19)26-11)17(3,4)15(21)22;/h9-13H,8H2,1-6H3,(H,21,22)(H,23,24);1H/t10?,11-,12?,13?;/m1./s1
InChIKeyCHUVDWCNHKONNH-FFZUUTFOSA-N
MW450.33 g/mol
LogP2.51
Rot. Bonds7

About 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide

2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide (PubChem CID 175723967) has the molecular formula C18H28BrNO7 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide.

Molecular Properties

Compound Name2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide
PubChem CID175723967
Molecular FormulaC18H28BrNO7
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Name2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide
SMILESBr.CC(C)C(=O)OC[C@H]1OC(C#N)C(C(C)(C)C(=O)O)C1C(C)(C)C(=O)O
InChIInChI=1S/C18H27NO7.BrH/c1-9(2)14(20)25-8-11-13(18(5,6)16(23)24)12(10(7-19)26-11)17(3,4)15(21)22;/h9-13H,8H2,1-6H3,(H,21,22)(H,23,24);1H/t10?,11-,12?,13?;/m1./s1
InChIKeyCHUVDWCNHKONNH-FFZUUTFOSA-N
XLogP2.51
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide?
The IUPAC name of 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide (CID 175723967) is 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide.
What is the SMILES notation for 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide?
The canonical SMILES for 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide is Br.CC(C)C(=O)OC[C@H]1OC(C#N)C(C(C)(C)C(=O)O)C1C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide?
The InChIKey is CHUVDWCNHKONNH-FFZUUTFOSA-N. The full InChI is InChI=1S/C18H27NO7.BrH/c1-9(2)14(20)25-8-11-13(18(5,6)16(23)24)12(10(7-19)26-11)17(3,4)15(21)22;/h9-13H,8H2,1-6H3,(H,21,22)(H,23,24);1H/t10?,11-,12?,13?;/m1./s1.
What are the key properties of 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide?
2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide has a molecular weight of 450.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide is sourced from PubChem (CID 175723967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).