diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate

C22H28N2O8 — CID 53466796

IUPACdiethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)N1c1ccc(N2[C@H](C(=O)OCC)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C22H28N2O8/c1-5-29-19(25)15-16(20(26)30-6-2)23(15)13-9-11-14(12-10-13)24-17(21(27)31-7-3)18(24)22(28)32-8-4/h9-12,15-18H,5-8H2,1-4H3/t15-,16+,17-,18+,23?,24?
InChIKeyHWQBQTUUCFPZKS-VABIAQQQSA-N
MW448.47 g/mol
LogP1.05
Rot. Bonds10

About diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate

diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate (PubChem CID 53466796) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
PubChem CID53466796
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Namediethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)N1c1ccc(N2[C@H](C(=O)OCC)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C22H28N2O8/c1-5-29-19(25)15-16(20(26)30-6-2)23(15)13-9-11-14(12-10-13)24-17(21(27)31-7-3)18(24)22(28)32-8-4/h9-12,15-18H,5-8H2,1-4H3/t15-,16+,17-,18+,23?,24?
InChIKeyHWQBQTUUCFPZKS-VABIAQQQSA-N
XLogP1.05
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate (CID 53466796) is diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)N1c1ccc(N2[C@H](C(=O)OCC)[C@@H]2C(=O)OCC)cc1.
What is the InChIKey of diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate?
The InChIKey is HWQBQTUUCFPZKS-VABIAQQQSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-5-29-19(25)15-16(20(26)30-6-2)23(15)13-9-11-14(12-10-13)24-17(21(27)31-7-3)18(24)22(28)32-8-4/h9-12,15-18H,5-8H2,1-4H3/t15-,16+,17-,18+,23?,24?.
What are the key properties of diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate?
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate has a molecular weight of 448.47 g/mol, XLogP of 1.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate is sourced from PubChem (CID 53466796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).