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

C18H27NO7 — CID 175723968

IUPAC2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESCC(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/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)/t10?,11-,12?,13?/m1/s1
InChIKeyQOOOWMZDBVWSLO-QVBJCFTNSA-N
MW369.41 g/mol
LogP1.93
Rot. Bonds7

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

2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid (PubChem CID 175723968) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
PubChem CID175723968
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESCC(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/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)/t10?,11-,12?,13?/m1/s1
InChIKeyQOOOWMZDBVWSLO-QVBJCFTNSA-N
XLogP1.93
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl (1R,2R)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066989
Methyl (1S,2S)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066990
(4-Cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
CID 90329069
(4-Cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate
CID 90381011
[4-Cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate
CID 123997652
2-[4-(2-Carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide
CID 175723892
2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid;hydrobromide
CID 175723967
2-[4-(2-Carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid
CID 175792869
2-[4-(Carboxymethyl)-5-cyanooxolan-3-yl]acetic acid
CID 175922895
5-(2-Hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile
CID 101462182
2-[4-(2-Carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 175723893
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 177456537

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?
The IUPAC name of 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid (CID 175723968) is 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid is 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?
The InChIKey is QOOOWMZDBVWSLO-QVBJCFTNSA-N. The full InChI is InChI=1S/C18H27NO7/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)/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?
2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid has a molecular weight of 369.41 g/mol, XLogP of 1.93, 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 is sourced from PubChem (CID 175723968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).