tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate

C23H29ClN4O3 — CID 176590913

IUPACtert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(-c2cnc(C)nc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-14-21(28(16(3)29)8-7-27(14)22(30)31-23(4,5)6)18-9-17(10-20(24)11-18)19-12-25-15(2)26-13-19/h9-14,21H,7-8H2,1-6H3/t14-,21+/m1/s1
InChIKeyQVKFYCOEDUIIDL-SZNDQCEHSA-N
MW444.96 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176590913) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate
PubChem CID176590913
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Nametert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(-c2cnc(C)nc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-14-21(28(16(3)29)8-7-27(14)22(30)31-23(4,5)6)18-9-17(10-20(24)11-18)19-12-25-15(2)26-13-19/h9-14,21H,7-8H2,1-6H3/t14-,21+/m1/s1
InChIKeyQVKFYCOEDUIIDL-SZNDQCEHSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-acetyl-3-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590687
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate
CID 68994935
tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590708
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate (CID 176590913) is tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(-c2cnc(C)nc2)c1.
What is the InChIKey of tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is QVKFYCOEDUIIDL-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-14-21(28(16(3)29)8-7-27(14)22(30)31-23(4,5)6)18-9-17(10-20(24)11-18)19-12-25-15(2)26-13-19/h9-14,21H,7-8H2,1-6H3/t14-,21+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176590913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).