1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate

C17H20ClNO5 — CID 66552559

IUPAC1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(C(=O)c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClNO5/c1-5-23-14(21)17(10-19(17)15(22)24-16(2,3)4)13(20)11-6-8-12(18)9-7-11/h6-9H,5,10H2,1-4H3/t17-,19?/m1/s1
InChIKeyZTROGACURLZIEB-DUSLRRAJSA-N
MW353.80 g/mol
LogP3.08
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate (PubChem CID 66552559) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate
PubChem CID66552559
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(C(=O)c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClNO5/c1-5-23-14(21)17(10-19(17)15(22)24-16(2,3)4)13(20)11-6-8-12(18)9-7-11/h6-9H,5,10H2,1-4H3/t17-,19?/m1/s1
InChIKeyZTROGACURLZIEB-DUSLRRAJSA-N
XLogP3.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
Methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate
CID 14103830
Boc-DL-N(OH)aMeGly(CO2Me)-Ph(4-Cl)
CID 102337464
Tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate
CID 103554083
Diethyl 2-acetamido-2-(4-chlorobenzoyl)propanedioate
CID 268523
Diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate
CID 23201563
Ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57171398
Tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate
CID 66687778
Tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 70410385
ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 91977734
tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate
CID 126608605
Tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 126642178

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate (CID 66552559) is 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate is CCOC(=O)[C@]1(C(=O)c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate?
The InChIKey is ZTROGACURLZIEB-DUSLRRAJSA-N. The full InChI is InChI=1S/C17H20ClNO5/c1-5-23-14(21)17(10-19(17)15(22)24-16(2,3)4)13(20)11-6-8-12(18)9-7-11/h6-9H,5,10H2,1-4H3/t17-,19?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate has a molecular weight of 353.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 66552559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).