tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate

C22H31N5O7 — CID 123973399

IUPACtert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)NCCONC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H31N5O7/c1-22(2,3)34-20(30)24-19(29)23-11-12-32-25-18(28)17-10-9-16-13-26(17)21(31)27(16)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,25,28)(H2,23,24,29,30)
InChIKeyGVVAIUIINZIYDG-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.67
Rot. Bonds8

About tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate

tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate (PubChem CID 123973399) has the molecular formula C22H31N5O7 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
PubChem CID123973399
Molecular FormulaC22H31N5O7
Molecular Weight477.52 g/mol
Exact Mass477.22
IUPAC Nametert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)NCCONC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H31N5O7/c1-22(2,3)34-20(30)24-19(29)23-11-12-32-25-18(28)17-10-9-16-13-26(17)21(31)27(16)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,25,28)(H2,23,24,29,30)
InChIKeyGVVAIUIINZIYDG-UHFFFAOYSA-N
XLogP1.67
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
tert-butyl N-[2-[[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propan-2-ylcarbamate
CID 118084565
(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158214623
tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073891
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 158786156
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
4,4-dimethylpentan-2-yl-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073867
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903969
tert-butyl N-[1-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]piperidin-4-yl]carbamate
CID 123198690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate (CID 123973399) is tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate is CC(C)(C)OC(=O)NC(=O)NCCONC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate?
The InChIKey is GVVAIUIINZIYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O7/c1-22(2,3)34-20(30)24-19(29)23-11-12-32-25-18(28)17-10-9-16-13-26(17)21(31)27(16)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,25,28)(H2,23,24,29,30).
What are the key properties of tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate?
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate is sourced from PubChem (CID 123973399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).