2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H29N3O6 — CID 58844465

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C(N)=N\c1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C23H29N3O6/c1-12(27)18-17-10-16(14-7-6-8-15(9-14)25-13(2)24)19(26(17)20(18)28)21(29)31-11-32-22(30)23(3,4)5/h6-9,12,17-18,27H,10-11H2,1-5H3,(H2,24,25)/t12-,17-,18-/m1/s1
InChIKeyUULHKUHPIBJEBF-NXOUGTEYSA-N
MW443.50 g/mol
LogP2.11
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844465) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844465
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C(N)=N\c1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C23H29N3O6/c1-12(27)18-17-10-16(14-7-6-8-15(9-14)25-13(2)24)19(26(17)20(18)28)21(29)31-11-32-22(30)23(3,4)5/h6-9,12,17-18,27H,10-11H2,1-5H3,(H2,24,25)/t12-,17-,18-/m1/s1
InChIKeyUULHKUHPIBJEBF-NXOUGTEYSA-N
XLogP2.11
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844554
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844562
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[[(2-amino-2-oxoethyl)amino]methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844309
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844293
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059711
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714252
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844381
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844386
2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10276345
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844704
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059719

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844465) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/C(N)=N\c1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UULHKUHPIBJEBF-NXOUGTEYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-12(27)18-17-10-16(14-7-6-8-15(9-14)25-13(2)24)19(26(17)20(18)28)21(29)31-11-32-22(30)23(3,4)5/h6-9,12,17-18,27H,10-11H2,1-5H3,(H2,24,25)/t12-,17-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).