methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate

C11H17NO4 — CID 12026301

IUPACmethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)O[C@H]1OCC[C@@H]1CCC#N
InChIInChI=1S/C11H17NO4/c1-8(10(13)14-2)16-11-9(4-3-6-12)5-7-15-11/h8-9,11H,3-5,7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyVXCUWWFSURKVFE-ATZCPNFKSA-N
MW227.26 g/mol
LogP1.23
Rot. Bonds5

About methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate

methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate (PubChem CID 12026301) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate
PubChem CID12026301
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)O[C@H]1OCC[C@@H]1CCC#N
InChIInChI=1S/C11H17NO4/c1-8(10(13)14-2)16-11-9(4-3-6-12)5-7-15-11/h8-9,11H,3-5,7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyVXCUWWFSURKVFE-ATZCPNFKSA-N
XLogP1.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate (CID 12026301) is methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate is COC(=O)[C@H](C)O[C@H]1OCC[C@@H]1CCC#N.
What is the InChIKey of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate?
The InChIKey is VXCUWWFSURKVFE-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(10(13)14-2)16-11-9(4-3-6-12)5-7-15-11/h8-9,11H,3-5,7H2,1-2H3/t8-,9-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate?
methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate has a molecular weight of 227.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate is sourced from PubChem (CID 12026301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).