tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate

C16H25N5O6 — CID 90228983

IUPACtert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1
InChIInChI=1S/C16H25N5O6/c1-16(2,3)27-15(25)19-6-9(7-19)12(22)17-18-13(23)11-5-4-10-8-20(11)14(24)21(10)26/h9-11,26H,4-8H2,1-3H3,(H,17,22)(H,18,23)/t10-,11+/m1/s1
InChIKeyBCINXRPKYSILNH-MNOVXSKESA-N
MW383.41 g/mol
LogP-0.34
Rot. Bonds2

About tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate (PubChem CID 90228983) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
PubChem CID90228983
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1
InChIInChI=1S/C16H25N5O6/c1-16(2,3)27-15(25)19-6-9(7-19)12(22)17-18-13(23)11-5-4-10-8-20(11)14(24)21(10)26/h9-11,26H,4-8H2,1-3H3,(H,17,22)(H,18,23)/t10-,11+/m1/s1
InChIKeyBCINXRPKYSILNH-MNOVXSKESA-N
XLogP-0.34
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 141465935
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
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
ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
CID 123925426
tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 118073799
tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
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
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
CID 163488927
tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397787
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 161206471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate (CID 90228983) is tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1.
What is the InChIKey of tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?
The InChIKey is BCINXRPKYSILNH-MNOVXSKESA-N. The full InChI is InChI=1S/C16H25N5O6/c1-16(2,3)27-15(25)19-6-9(7-19)12(22)17-18-13(23)11-5-4-10-8-20(11)14(24)21(10)26/h9-11,26H,4-8H2,1-3H3,(H,17,22)(H,18,23)/t10-,11+/m1/s1.
What are the key properties of tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate has a molecular weight of 383.41 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 90228983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).