tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate

C24H36N4O6 — CID 118073891

IUPACtert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
SMILESCCCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N4O6/c1-5-13-26(23(31)34-24(2,3)4)14-15-32-25-21(29)20-12-11-19-16-27(20)22(30)28(19)33-17-18-9-7-6-8-10-18/h6-10,19-20H,5,11-17H2,1-4H3,(H,25,29)/t19-,20+/m1/s1
InChIKeyXZFPEJPLHUGGFS-UXHICEINSA-N
MW476.57 g/mol
LogP3.08
Rot. Bonds10

About tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate

tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate (PubChem CID 118073891) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
PubChem CID118073891
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Nametert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
SMILESCCCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N4O6/c1-5-13-26(23(31)34-24(2,3)4)14-15-32-25-21(29)20-12-11-19-16-27(20)22(30)28(19)33-17-18-9-7-6-8-10-18/h6-10,19-20H,5,11-17H2,1-4H3,(H,25,29)/t19-,20+/m1/s1
InChIKeyXZFPEJPLHUGGFS-UXHICEINSA-N
XLogP3.08
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
tert-butyl N-[2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073852
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 N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
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-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
CID 123677137
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158214623
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
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 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]amino]piperidine-1-carboxylate
CID 123448890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate?
The IUPAC name of 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) is tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate is CCCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate?
The InChIKey is XZFPEJPLHUGGFS-UXHICEINSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-5-13-26(23(31)34-24(2,3)4)14-15-32-25-21(29)20-12-11-19-16-27(20)22(30)28(19)33-17-18-9-7-6-8-10-18/h6-10,19-20H,5,11-17H2,1-4H3,(H,25,29)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate?
tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate has a molecular weight of 476.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate is sourced from PubChem (CID 118073891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).