(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H23N3O10S — CID 22790766

IUPAC(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)C2N3C(=O)C(N4C(=O)c5cccc(OC)c5C4=O)[C@@H]3S[C@@]2(C)CO[N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O10S/c1-25(12-38-28(33)34)19(24(32)37-11-13-7-9-14(35-2)10-8-13)27-22(31)18(23(27)39-25)26-20(29)15-5-4-6-16(36-3)17(15)21(26)30/h4-10,18-19,23H,11-12H2,1-3H3/t18?,19?,23-,25-/m0/s1
InChIKeyOIFDLXYJEJDZSA-INLZHIODSA-N
MW557.54 g/mol
LogP1.66
Rot. Bonds9

About (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22790766) has the molecular formula C25H23N3O10S and a molecular weight of 557.54 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22790766
Molecular FormulaC25H23N3O10S
Molecular Weight557.54 g/mol
Exact Mass557.11
IUPAC Name(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)C2N3C(=O)C(N4C(=O)c5cccc(OC)c5C4=O)[C@@H]3S[C@@]2(C)CO[N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O10S/c1-25(12-38-28(33)34)19(24(32)37-11-13-7-9-14(35-2)10-8-13)27-22(31)18(23(27)39-25)26-20(29)15-5-4-6-16(36-3)17(15)21(26)30/h4-10,18-19,23H,11-12H2,1-3H3/t18?,19?,23-,25-/m0/s1
InChIKeyOIFDLXYJEJDZSA-INLZHIODSA-N
XLogP1.66
TPSA154.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88829509
(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22790739
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54439185
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610277
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13276384
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22790766) is (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)C2N3C(=O)C(N4C(=O)c5cccc(OC)c5C4=O)[C@@H]3S[C@@]2(C)CO[N+](=O)[O-])cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is OIFDLXYJEJDZSA-INLZHIODSA-N. The full InChI is InChI=1S/C25H23N3O10S/c1-25(12-38-28(33)34)19(24(32)37-11-13-7-9-14(35-2)10-8-13)27-22(31)18(23(27)39-25)26-20(29)15-5-4-6-16(36-3)17(15)21(26)30/h4-10,18-19,23H,11-12H2,1-3H3/t18?,19?,23-,25-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 557.54 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22790766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).