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

C20H28N4O6 — CID 130475894

IUPAC2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
SMILESCCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H28N4O6/c1-2-10-21-19(26)28-11-12-29-22-18(25)17-9-8-16-13-23(17)20(27)24(16)30-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1
InChIKeySDRRGYQVQBLLQN-SJORKVTESA-N
MW420.47 g/mol
LogP1.57
Rot. Bonds10

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

2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate (PubChem CID 130475894) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate.

Molecular Properties

Compound Name2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
PubChem CID130475894
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
SMILESCCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H28N4O6/c1-2-10-21-19(26)28-11-12-29-22-18(25)17-9-8-16-13-23(17)20(27)24(16)30-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1
InChIKeySDRRGYQVQBLLQN-SJORKVTESA-N
XLogP1.57
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(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-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693990
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
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
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
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
(2S,5R)-N-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159513179
7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 160870464

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The IUPAC name of 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate (CID 130475894) is 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 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The canonical SMILES for 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate is CCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The InChIKey is SDRRGYQVQBLLQN-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N4O6/c1-2-10-21-19(26)28-11-12-29-22-18(25)17-9-8-16-13-23(17)20(27)24(16)30-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1.
What are the key properties of 2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
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 420.47 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 130475894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).