methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C25H30N2O10 — CID 56605580

About methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 56605580) has the molecular formula C25H30N2O10 and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• PubChem CID: 56605580
• Molecular Formula: C25H30N2O10
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.19
• IUPAC Name: methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• SMILES: C=C(CC(=O)OC)C[C@@H]1[C@@H](C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(C(=O)OC)=C(C)C
• InChI: InChI=1S/C25H30N2O10/c1-14(2)22(24(30)35-6)26-19(11-15(3)12-20(28)34-5)21(23(26)29)16(4)37-25(31)36-13-17-7-9-18(10-8-17)27(32)33/h7-10,16,19,21H,3,11-13H2,1-2,4-6H3/t16?,19-,21-/m1/s1
• InChIKey: FDRDWJFXGFWCKB-MUVQZQTDSA-N
• XLogP: 3.44
• TPSA: 151.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The IUPAC name of methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 56605580) is methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

What is the SMILES notation for methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The canonical SMILES for methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is C=C(CC(=O)OC)C[C@@H]1[C@@H](C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(C(=O)OC)=C(C)C.

What is the InChIKey of methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The InChIKey is FDRDWJFXGFWCKB-MUVQZQTDSA-N. The full InChI is InChI=1S/C25H30N2O10/c1-14(2)22(24(30)35-6)26-19(11-15(3)12-20(28)34-5)21(23(26)29)16(4)37-25(31)36-13-17-7-9-18(10-8-17)27(32)33/h7-10,16,19,21H,3,11-13H2,1-2,4-6H3/t16?,19-,21-/m1/s1.

What are the key properties of methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 518.52 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 56605580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).