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

C12H21N3O4 — CID 118016875

IUPACtert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-10(16)13-6-8-4-5-9-7-14(8)11(17)15(9)18/h8-9,18H,4-7H2,1-3H3,(H,13,16)/t8-,9+/m0/s1
InChIKeyRWDAOSNKZGZPRJ-DTWKUNHWSA-N
MW271.32 g/mol
LogP1.17
Rot. Bonds2

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

tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate (PubChem CID 118016875) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
PubChem CID118016875
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-10(16)13-6-8-4-5-9-7-14(8)11(17)15(9)18/h8-9,18H,4-7H2,1-3H3,(H,13,16)/t8-,9+/m0/s1
InChIKeyRWDAOSNKZGZPRJ-DTWKUNHWSA-N
XLogP1.17
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate with MolForge

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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-[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-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
CID 162624448
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
tert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
CID 86699593
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
tert-butyl N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]carbamate
CID 10800963
tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(2R)-1-cyclohexylpyrrolidin-2-yl]methyl]carbamate
CID 10684329
tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate (CID 118016875) is tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate?
The InChIKey is RWDAOSNKZGZPRJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)19-10(16)13-6-8-4-5-9-7-14(8)11(17)15(9)18/h8-9,18H,4-7H2,1-3H3,(H,13,16)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 1.17, 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-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate is sourced from PubChem (CID 118016875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).