methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate

C14H19NO5 — CID 11097976

IUPACmethyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
SMILESCOC(=O)[C@H](ONC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO5/c1-10(2)12(13(16)18-3)20-15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyNTLHBIQNZCPDOL-GFCCVEGCSA-N
MW281.31 g/mol
LogP2.04
Rot. Bonds6

About methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate

methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate (PubChem CID 11097976) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
PubChem CID11097976
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
SMILESCOC(=O)[C@H](ONC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO5/c1-10(2)12(13(16)18-3)20-15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyNTLHBIQNZCPDOL-GFCCVEGCSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
CID 44551862
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
CID 67784782
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate (CID 11097976) is methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate is COC(=O)[C@H](ONC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate?
The InChIKey is NTLHBIQNZCPDOL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(2)12(13(16)18-3)20-15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate?
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate has a molecular weight of 281.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate is sourced from PubChem (CID 11097976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).