prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H19NO6 — CID 15016629

IUPACprop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1/C(=C/C(=O)OC)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N21
InChIInChI=1S/C15H19NO6/c1-4-5-22-15(20)13-9(7-11(18)21-3)6-10-12(8(2)17)14(19)16(10)13/h4,7-8,10,12-13,17H,1,5-6H2,2-3H3/b9-7+/t8-,10-,12-,13-/m1/s1
InChIKeyRKNHVSGZWWWTFM-CHEFVZRFSA-N
MW309.32 g/mol
LogP-0.20
Rot. Bonds5

About prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15016629) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID15016629
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameprop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1/C(=C/C(=O)OC)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N21
InChIInChI=1S/C15H19NO6/c1-4-5-22-15(20)13-9(7-11(18)21-3)6-10-12(8(2)17)14(19)16(10)13/h4,7-8,10,12-13,17H,1,5-6H2,2-3H3/b9-7+/t8-,10-,12-,13-/m1/s1
InChIKeyRKNHVSGZWWWTFM-CHEFVZRFSA-N
XLogP-0.20
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15016629) is prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@H]1/C(=C/C(=O)OC)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N21.
What is the InChIKey of prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RKNHVSGZWWWTFM-CHEFVZRFSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-5-22-15(20)13-9(7-11(18)21-3)6-10-12(8(2)17)14(19)16(10)13/h4,7-8,10,12-13,17H,1,5-6H2,2-3H3/b9-7+/t8-,10-,12-,13-/m1/s1.
What are the key properties of prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15016629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).