prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H29N3O8 — CID 15117349

IUPACprop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)NC[C@@H](NC(=O)OCC=C)C1=C(C(=O)OCC=C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C22H29N3O8/c1-5-8-31-20(28)18-14(11-16-17(13(4)26)19(27)25(16)18)15(24-22(30)33-10-7-3)12-23-21(29)32-9-6-2/h5-7,13,15-17,26H,1-3,8-12H2,4H3,(H,23,29)(H,24,30)/t13-,15-,16-,17-/m1/s1
InChIKeyFQOORFUICRDFBS-MWQQHZPXSA-N
MW463.49 g/mol
LogP0.77
Rot. Bonds12

About prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15117349) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15117349
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Nameprop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)NC[C@@H](NC(=O)OCC=C)C1=C(C(=O)OCC=C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C22H29N3O8/c1-5-8-31-20(28)18-14(11-16-17(13(4)26)19(27)25(16)18)15(24-22(30)33-10-7-3)12-23-21(29)32-9-6-2/h5-7,13,15-17,26H,1-3,8-12H2,4H3,(H,23,29)(H,24,30)/t13-,15-,16-,17-/m1/s1
InChIKeyFQOORFUICRDFBS-MWQQHZPXSA-N
XLogP0.77
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908539
bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate
CID 15117420
prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14370530
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844250
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714171
prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844447
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54195374
prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
CID 15238330
prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844445
(5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173369109
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10788604

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15117349) is prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)NC[C@@H](NC(=O)OCC=C)C1=C(C(=O)OCC=C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FQOORFUICRDFBS-MWQQHZPXSA-N. The full InChI is InChI=1S/C22H29N3O8/c1-5-8-31-20(28)18-14(11-16-17(13(4)26)19(27)25(16)18)15(24-22(30)33-10-7-3)12-23-21(29)32-9-6-2/h5-7,13,15-17,26H,1-3,8-12H2,4H3,(H,23,29)(H,24,30)/t13-,15-,16-,17-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 0.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15117349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).