prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11676836) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	11676836
Molecular Formula	C24H26N2O7
Molecular Weight	454.48 g/mol
Exact Mass	454.17
IUPAC Name	prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cccc(C(=O)NC)c3)C[C@H]12
InChI	InChI=1S/C24H26N2O7/c1-5-10-31-23(29)20-17(15-8-7-9-16(12-15)21(27)25-4)13-18-19(22(28)26(18)20)14(3)33-24(30)32-11-6-2/h5-9,12,14,18-19H,1-2,10-11,13H2,3-4H3,(H,25,27)/t14-,18-,19-/m1/s1
InChIKey	KCNLNZJZCKOMOV-NIKGAXFTSA-N
XLogP	2.44
TPSA	111.24 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11676836) is prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cccc(C(=O)NC)c3)C[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KCNLNZJZCKOMOV-NIKGAXFTSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-5-10-31-23(29)20-17(15-8-7-9-16(12-15)21(27)25-4)13-18-19(22(28)26(18)20)14(3)33-24(30)32-11-6-2/h5-9,12,14,18-19H,1-2,10-11,13H2,3-4H3,(H,25,27)/t14-,18-,19-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).