tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate

C24H34ClNO7 — CID 67033352

IUPACtert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H34ClNO7/c1-15(27)31-19(20(32-16(2)28)22(30)33-24(6,7)8)21(29)26(14-13-25)18-11-9-17(10-12-18)23(3,4)5/h9-12,19-20H,13-14H2,1-8H3/t19-,20-/m1/s1
InChIKeyQHZIDQOKSMRIPF-WOJBJXKFSA-N
MW483.99 g/mol
LogP3.76
Rot. Bonds8

About tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate

tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate (PubChem CID 67033352) has the molecular formula C24H34ClNO7 and a molecular weight of 483.99 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate
PubChem CID67033352
Molecular FormulaC24H34ClNO7
Molecular Weight483.99 g/mol
Exact Mass483.20
IUPAC Nametert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H34ClNO7/c1-15(27)31-19(20(32-16(2)28)22(30)33-24(6,7)8)21(29)26(14-13-25)18-11-9-17(10-12-18)23(3,4)5/h9-12,19-20H,13-14H2,1-8H3/t19-,20-/m1/s1
InChIKeyQHZIDQOKSMRIPF-WOJBJXKFSA-N
XLogP3.76
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate (CID 67033352) is tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate?
The InChIKey is QHZIDQOKSMRIPF-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H34ClNO7/c1-15(27)31-19(20(32-16(2)28)22(30)33-24(6,7)8)21(29)26(14-13-25)18-11-9-17(10-12-18)23(3,4)5/h9-12,19-20H,13-14H2,1-8H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate?
tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate has a molecular weight of 483.99 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2,3-diacetyloxy-4-[4-tert-butyl-N-(2-chloroethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 67033352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).