tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

C17H30N4O6 — CID 126722836

IUPACtert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCN1C(=O)N(O)CC[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O6/c1-5-19-13(8-10-21(25)15(19)23)14(22)18-26-11-12-7-6-9-20(12)16(24)27-17(2,3)4/h12-13,25H,5-11H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyPERYOOMEERCLDB-STQMWFEESA-N
MW386.45 g/mol
LogP1.34
Rot. Bonds5

About tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 126722836) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID126722836
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Nametert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCN1C(=O)N(O)CC[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O6/c1-5-19-13(8-10-21(25)15(19)23)14(22)18-26-11-12-7-6-9-20(12)16(24)27-17(2,3)4/h12-13,25H,5-11H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyPERYOOMEERCLDB-STQMWFEESA-N
XLogP1.34
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 118086804
(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
CID 138741202
tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 118086747
tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 161155567
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 142306546
tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 159739735
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 126722836) is tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is CCN1C(=O)N(O)CC[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is PERYOOMEERCLDB-STQMWFEESA-N. The full InChI is InChI=1S/C17H30N4O6/c1-5-19-13(8-10-21(25)15(19)23)14(22)18-26-11-12-7-6-9-20(12)16(24)27-17(2,3)4/h12-13,25H,5-11H2,1-4H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126722836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).