tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate

C13H21N3O4 — CID 134352714

IUPACtert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-8-5-9-7-15(12(18)16(9)19)10(8)6-14-11(17)20-13(2,3)4/h5,9-10,19H,6-7H2,1-4H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyKMUITFHVANBUJM-NXEZZACHSA-N
MW283.33 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate

tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate (PubChem CID 134352714) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate
PubChem CID134352714
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-8-5-9-7-15(12(18)16(9)19)10(8)6-14-11(17)20-13(2,3)4/h5,9-10,19H,6-7H2,1-4H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyKMUITFHVANBUJM-NXEZZACHSA-N
XLogP1.34
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 122525492
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
CID 134352740
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322
tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
CID 155006549
tert-butyl N-[2-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-2-oxoethyl]carbamate
CID 140674143
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate
CID 102326560
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
CID 130186959
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate (CID 134352714) is tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate is CC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate?
The InChIKey is KMUITFHVANBUJM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-5-9-7-15(12(18)16(9)19)10(8)6-14-11(17)20-13(2,3)4/h5,9-10,19H,6-7H2,1-4H3,(H,14,17)/t9-,10-/m1/s1.
What are the key properties of tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,5R)-6-hydroxy-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl]carbamate is sourced from PubChem (CID 134352714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).