2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30FN3O7 — CID 58844473

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)NCc1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C24H30FN3O7/c1-12(29)18-17-9-15(13-6-7-14(16(25)8-13)10-27-23(33)26-5)19(28(17)20(18)30)21(31)34-11-35-22(32)24(2,3)4/h6-8,12,17-18,29H,9-11H2,1-5H3,(H2,26,27,33)/t12-,17-,18-/m1/s1
InChIKeyOAKRCGUZQIEQAA-NXOUGTEYSA-N
MW491.52 g/mol
LogP1.67
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844473) has the molecular formula C24H30FN3O7 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]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-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844473
Molecular FormulaC24H30FN3O7
Molecular Weight491.52 g/mol
Exact Mass491.21
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)NCc1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C24H30FN3O7/c1-12(29)18-17-9-15(13-6-7-14(16(25)8-13)10-27-23(33)26-5)19(28(17)20(18)30)21(31)34-11-35-22(32)24(2,3)4/h6-8,12,17-18,29H,9-11H2,1-5H3,(H2,26,27,33)/t12-,17-,18-/m1/s1
InChIKeyOAKRCGUZQIEQAA-NXOUGTEYSA-N
XLogP1.67
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]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-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844473) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]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-fluoro-4-[(methylcarbamoylamino)methyl]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-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)NCc1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OAKRCGUZQIEQAA-NXOUGTEYSA-N. The full InChI is InChI=1S/C24H30FN3O7/c1-12(29)18-17-9-15(13-6-7-14(16(25)8-13)10-27-23(33)26-5)19(28(17)20(18)30)21(31)34-11-35-22(32)24(2,3)4/h6-8,12,17-18,29H,9-11H2,1-5H3,(H2,26,27,33)/t12-,17-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[(methylcarbamoylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).