methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C14H25NO5 — CID 59984526

IUPACmethyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CCC1OC1(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-9(11(16)18-6)7-8-10-14(4,5)19-10/h9-10H,7-8H2,1-6H3,(H,15,17)/t9-,10?/m1/s1
InChIKeyWXANVBVRFAGLSA-YHMJZVADSA-N
MW287.36 g/mol
LogP2.01
Rot. Bonds5

About methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59984526) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID59984526
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namemethyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CCC1OC1(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-9(11(16)18-6)7-8-10-14(4,5)19-10/h9-10H,7-8H2,1-6H3,(H,15,17)/t9-,10?/m1/s1
InChIKeyWXANVBVRFAGLSA-YHMJZVADSA-N
XLogP2.01
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl 5-(1-aminocyclopropyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175669579
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59984526) is methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](CCC1OC1(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WXANVBVRFAGLSA-YHMJZVADSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-9(11(16)18-6)7-8-10-14(4,5)19-10/h9-10H,7-8H2,1-6H3,(H,15,17)/t9-,10?/m1/s1.
What are the key properties of methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59984526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).