tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate

C23H28ClN3O3 — CID 100733768

IUPACtert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2Cl)cn1
InChIInChI=1S/C23H28ClN3O3/c1-16-9-10-17(14-25-16)13-21(28)27-12-11-26(22(29)30-23(2,3)4)15-20(27)18-7-5-6-8-19(18)24/h5-10,14,20H,11-13,15H2,1-4H3/t20-/m1/s1
InChIKeyYXGWLDYHERTUQZ-HXUWFJFHSA-N
MW429.95 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate (PubChem CID 100733768) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
PubChem CID100733768
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Nametert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2Cl)cn1
InChIInChI=1S/C23H28ClN3O3/c1-16-9-10-17(14-25-16)13-21(28)27-12-11-26(22(29)30-23(2,3)4)15-20(27)18-7-5-6-8-19(18)24/h5-10,14,20H,11-13,15H2,1-4H3/t20-/m1/s1
InChIKeyYXGWLDYHERTUQZ-HXUWFJFHSA-N
XLogP4.41
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10719152
tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10719153
tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238468
tert-butyl (3R)-4-(2-amino-6-methylpyrimidin-4-yl)-3-(2-chlorophenyl)-1,4-diazepane-1-carboxylate
CID 175704107
tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 126810759
1-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 99836237
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate (CID 100733768) is tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate is Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2Cl)cn1.
What is the InChIKey of tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The InChIKey is YXGWLDYHERTUQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16-9-10-17(14-25-16)13-21(28)27-12-11-26(22(29)30-23(2,3)4)15-20(27)18-7-5-6-8-19(18)24/h5-10,14,20H,11-13,15H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 100733768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).