tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate

C15H25N5O5 — CID 162624448

IUPACtert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
SMILES[H]/N=C(\NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H25N5O5/c1-15(2,3)25-13(22)17-7-6-11(21)18-12(16)10-5-4-9-8-19(10)14(23)20(9)24/h9-10,24H,4-8H2,1-3H3,(H,17,22)(H2,16,18,21)/t9-,10+/m1/s1
InChIKeyNVUXOJQMVDXRGK-ZJUUUORDSA-N
MW355.40 g/mol
LogP0.65
Rot. Bonds4

About tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate (PubChem CID 162624448) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
PubChem CID162624448
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Nametert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
SMILES[H]/N=C(\NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H25N5O5/c1-15(2,3)25-13(22)17-7-6-11(21)18-12(16)10-5-4-9-8-19(10)14(23)20(9)24/h9-10,24H,4-8H2,1-3H3,(H,17,22)(H2,16,18,21)/t9-,10+/m1/s1
InChIKeyNVUXOJQMVDXRGK-ZJUUUORDSA-N
XLogP0.65
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[[(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
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
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 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 (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 141465935
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide
CID 166061076
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348451
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate is [H]/N=C(\NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate?
The InChIKey is NVUXOJQMVDXRGK-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H25N5O5/c1-15(2,3)25-13(22)17-7-6-11(21)18-12(16)10-5-4-9-8-19(10)14(23)20(9)24/h9-10,24H,4-8H2,1-3H3,(H,17,22)(H2,16,18,21)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 355.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 162624448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).