methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate

C14H25NO4 — CID 59039392

IUPACmethyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H25NO4/c1-8(2)6-12(15-10(4)16)13-11(14(17)18-5)7-9(3)19-13/h8-9,11-13H,6-7H2,1-5H3,(H,15,16)/t9-,11+,12-,13+/m0/s1
InChIKeyXBOQJBSHWAIORN-ZBAXXZLZSA-N
MW271.36 g/mol
LogP1.50
Rot. Bonds5

About methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate

methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate (PubChem CID 59039392) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate
PubChem CID59039392
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H25NO4/c1-8(2)6-12(15-10(4)16)13-11(14(17)18-5)7-9(3)19-13/h8-9,11-13H,6-7H2,1-5H3,(H,15,16)/t9-,11+,12-,13+/m0/s1
InChIKeyXBOQJBSHWAIORN-ZBAXXZLZSA-N
XLogP1.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate with MolForge

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Related Compounds

Fluoro 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 169183615
dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
CID 23563695
methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 54098696
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
CID 57007845
[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate
CID 57305404
ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
CID 59036388
(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid
CID 59039499
ethyl 2-[(2S,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
CID 59949887
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate
CID 67868233
methyl (3R,5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 70092326
5-(1-Acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid
CID 70200724
2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
CID 70206586

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate?
The IUPAC name of methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate (CID 59039392) is methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate?
The canonical SMILES for methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate is COC(=O)[C@@H]1C[C@H](C)O[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate?
The InChIKey is XBOQJBSHWAIORN-ZBAXXZLZSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8(2)6-12(15-10(4)16)13-11(14(17)18-5)7-9(3)19-13/h8-9,11-13H,6-7H2,1-5H3,(H,15,16)/t9-,11+,12-,13+/m0/s1.
What are the key properties of methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate?
methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate is sourced from PubChem (CID 59039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).