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

C24H29FN2O7 — CID 58844339

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)Cc1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C24H29FN2O7/c1-12(28)19-17-10-15(13-6-7-14(16(25)8-13)9-18(29)26-5)20(27(17)21(19)30)22(31)33-11-34-23(32)24(2,3)4/h6-8,12,17,19,28H,9-11H2,1-5H3,(H,26,29)/t12-,17-,19-/m1/s1
InChIKeyNRQBJFXRGFFJHQ-QHLBDZCJSA-N
MW476.50 g/mol
LogP1.53
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844339) has the molecular formula C24H29FN2O7 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844339
Molecular FormulaC24H29FN2O7
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)Cc1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C24H29FN2O7/c1-12(28)19-17-10-15(13-6-7-14(16(25)8-13)9-18(29)26-5)20(27(17)21(19)30)22(31)33-11-34-23(32)24(2,3)4/h6-8,12,17,19,28H,9-11H2,1-5H3,(H,26,29)/t12-,17-,19-/m1/s1
InChIKeyNRQBJFXRGFFJHQ-QHLBDZCJSA-N
XLogP1.53
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844339) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)Cc1ccc(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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NRQBJFXRGFFJHQ-QHLBDZCJSA-N. The full InChI is InChI=1S/C24H29FN2O7/c1-12(28)19-17-10-15(13-6-7-14(16(25)8-13)9-18(29)26-5)20(27(17)21(19)30)22(31)33-11-34-23(32)24(2,3)4/h6-8,12,17,19,28H,9-11H2,1-5H3,(H,26,29)/t12-,17-,19-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 1.53, 7 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-fluoro-4-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).