(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide

C17H20N2O4 — CID 159221639

IUPAC(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide
SMILESC=CCON1C(=O)N2C[C@H]1CC[C@H]2Cc1ccccc1.O=C=O
InChIInChI=1S/C16H20N2O2.CO2/c1-2-10-20-18-15-9-8-14(17(12-15)16(18)19)11-13-6-4-3-5-7-13;2-1-3/h2-7,14-15H,1,8-12H2;/t14-,15+;/m0./s1
InChIKeyKRTOOZDEZDKMOJ-LDXVYITESA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds5

About (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide

(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide (PubChem CID 159221639) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide
PubChem CID159221639
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide
SMILESC=CCON1C(=O)N2C[C@H]1CC[C@H]2Cc1ccccc1.O=C=O
InChIInChI=1S/C16H20N2O2.CO2/c1-2-10-20-18-15-9-8-14(17(12-15)16(18)19)11-13-6-4-3-5-7-13;2-1-3/h2-7,14-15H,1,8-12H2;/t14-,15+;/m0./s1
InChIKeyKRTOOZDEZDKMOJ-LDXVYITESA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide with MolForge

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Related Compounds

US9676777, example 24
CID 68044274
6-Phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 21942138
(2S,5R)-6-phenylmethoxy-2-prop-2-enyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044271
(5R)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044276
(2R,5R)-2-methyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044277
(2S,5R)-2-benzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044283
(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044288
(5S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044289
2-Methyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 77399991
(2R,5S)-2-methyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 88570663
(2R)-2-methyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 89791867
[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90694718

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide?
The IUPAC name of (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide (CID 159221639) is (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide.
What is the SMILES notation for (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide?
The canonical SMILES for (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide is C=CCON1C(=O)N2C[C@H]1CC[C@H]2Cc1ccccc1.O=C=O.
What is the InChIKey of (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide?
The InChIKey is KRTOOZDEZDKMOJ-LDXVYITESA-N. The full InChI is InChI=1S/C16H20N2O2.CO2/c1-2-10-20-18-15-9-8-14(17(12-15)16(18)19)11-13-6-4-3-5-7-13;2-1-3/h2-7,14-15H,1,8-12H2;/t14-,15+;/m0./s1.
What are the key properties of (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide?
(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide has a molecular weight of 316.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide is sourced from PubChem (CID 159221639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).