(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C17H23N3O4 — CID 144643530

IUPAC(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCONC(=O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-2-10-23-18-16(21)15-9-8-14-11-19(15)17(22)20(14)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,18,21)/t14?,15-/m0/s1
InChIKeyDZZWETZMFRNDTE-LOACHALJSA-N
MW333.39 g/mol
LogP1.84
Rot. Bonds7

About (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 144643530) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID144643530
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCONC(=O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-2-10-23-18-16(21)15-9-8-14-11-19(15)17(22)20(14)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,18,21)/t14?,15-/m0/s1
InChIKeyDZZWETZMFRNDTE-LOACHALJSA-N
XLogP1.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
(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 N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073891
[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine
CID 157156703
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693990
(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
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
(2S,5R)-N-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159513179
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
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033

Frequently Asked Questions

What is the IUPAC name of (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 144643530) is (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CCCONC(=O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is DZZWETZMFRNDTE-LOACHALJSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-10-23-18-16(21)15-9-8-14-11-19(15)17(22)20(14)24-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,18,21)/t14?,15-/m0/s1.
What are the key properties of (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 144643530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).