(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H23N3O7 — CID 154428128

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCn1nc(C2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1C
InChIInChI=1S/C20H23N3O7/c1-5-22-9(2)6-13(21-22)12-7-14-16(10(3)24)18(25)23(14)17(12)19(26)28-8-15-11(4)29-20(27)30-15/h6,10,14,16,24H,5,7-8H2,1-4H3/t10-,14-,16-/m1/s1
InChIKeyDKTCTEXBIQRULM-QSGSBWRWSA-N
MW417.42 g/mol
LogP1.13
Rot. Bonds6

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154428128) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154428128
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCn1nc(C2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1C
InChIInChI=1S/C20H23N3O7/c1-5-22-9(2)6-13(21-22)12-7-14-16(10(3)24)18(25)23(14)17(12)19(26)28-8-15-11(4)29-20(27)30-15/h6,10,14,16,24H,5,7-8H2,1-4H3/t10-,14-,16-/m1/s1
InChIKeyDKTCTEXBIQRULM-QSGSBWRWSA-N
XLogP1.13
TPSA128.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154428128) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCn1nc(C2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DKTCTEXBIQRULM-QSGSBWRWSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-5-22-9(2)6-13(21-22)12-7-14-16(10(3)24)18(25)23(14)17(12)19(26)28-8-15-11(4)29-20(27)30-15/h6,10,14,16,24H,5,7-8H2,1-4H3/t10-,14-,16-/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154428128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).