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

C21H23NO6 — CID 58691147

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCOc1ccc(C2=C(CCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C21H23NO6/c1-11(23)19-17-10-15(13-4-6-14(26-3)7-5-13)16(22(17)20(19)24)8-9-18-12(2)27-21(25)28-18/h4-7,11,17,19,23H,8-10H2,1-3H3/t11-,17-,19-/m1/s1
InChIKeyRJVNRBGAMZGTCE-BAXPTACRSA-N
MW385.42 g/mol
LogP2.51
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 58691147) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID58691147
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCOc1ccc(C2=C(CCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C21H23NO6/c1-11(23)19-17-10-15(13-4-6-14(26-3)7-5-13)16(22(17)20(19)24)8-9-18-12(2)27-21(25)28-18/h4-7,11,17,19,23H,8-10H2,1-3H3/t11-,17-,19-/m1/s1
InChIKeyRJVNRBGAMZGTCE-BAXPTACRSA-N
XLogP2.51
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 58691147) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one is COc1ccc(C2=C(CCc3oc(=O)oc3C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is RJVNRBGAMZGTCE-BAXPTACRSA-N. The full InChI is InChI=1S/C21H23NO6/c1-11(23)19-17-10-15(13-4-6-14(26-3)7-5-13)16(22(17)20(19)24)8-9-18-12(2)27-21(25)28-18/h4-7,11,17,19,23H,8-10H2,1-3H3/t11-,17-,19-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 385.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 58691147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).