(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one

C10H13NO2 — CID 67875614

IUPAC(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=CC[C@H]1C(CO)=CN2C(=O)C[C@H]12
InChIInChI=1S/C10H13NO2/c1-2-3-8-7(6-12)5-11-9(8)4-10(11)13/h2,5,8-9,12H,1,3-4,6H2/t8-,9+/m0/s1
InChIKeyHUDCUNQXIZUZEX-DTWKUNHWSA-N
MW179.22 g/mol
LogP0.67
Rot. Bonds3

About (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one

(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 67875614) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID67875614
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=CC[C@H]1C(CO)=CN2C(=O)C[C@H]12
InChIInChI=1S/C10H13NO2/c1-2-3-8-7(6-12)5-11-9(8)4-10(11)13/h2,5,8-9,12H,1,3-4,6H2/t8-,9+/m0/s1
InChIKeyHUDCUNQXIZUZEX-DTWKUNHWSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 67875614) is (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one is C=CC[C@H]1C(CO)=CN2C(=O)C[C@H]12.
What is the InChIKey of (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is HUDCUNQXIZUZEX-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-8-7(6-12)5-11-9(8)4-10(11)13/h2,5,8-9,12H,1,3-4,6H2/t8-,9+/m0/s1.
What are the key properties of (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
(4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 179.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(hydroxymethyl)-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 67875614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).