methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate

C13H22N2O5 — CID 132537883

IUPACmethyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1C(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-11(17)8(14)7-10(16)15-6-5-9(15)12(18)19-4/h8-9H,5-7,14H2,1-4H3/t8-,9-/m0/s1
InChIKeyPULSCLQPZCVHEK-IUCAKERBSA-N
MW286.33 g/mol
LogP-0.18
Rot. Bonds4

About methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate

methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate (PubChem CID 132537883) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate
PubChem CID132537883
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1C(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-11(17)8(14)7-10(16)15-6-5-9(15)12(18)19-4/h8-9H,5-7,14H2,1-4H3/t8-,9-/m0/s1
InChIKeyPULSCLQPZCVHEK-IUCAKERBSA-N
XLogP-0.18
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 81003523
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate (CID 132537883) is methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate is COC(=O)[C@@H]1CCN1C(=O)C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate?
The InChIKey is PULSCLQPZCVHEK-IUCAKERBSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-11(17)8(14)7-10(16)15-6-5-9(15)12(18)19-4/h8-9H,5-7,14H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate?
methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate is sourced from PubChem (CID 132537883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).