tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate

C28H33N3O2 — CID 91134877

IUPACtert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1-c1ccccn1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)31-18-17-30(20-22-11-5-4-6-12-22)21-24(31)19-23-13-7-8-14-25(23)26-15-9-10-16-29-26/h4-16,24H,17-21H2,1-3H3/t24-/m1/s1
InChIKeyZDPFEKCHLKYHAW-XMMPIXPASA-N
MW443.59 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate

tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 91134877) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID91134877
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Nametert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1-c1ccccn1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)31-18-17-30(20-22-11-5-4-6-12-22)21-24(31)19-23-13-7-8-14-25(23)26-15-9-10-16-29-26/h4-16,24H,17-21H2,1-3H3/t24-/m1/s1
InChIKeyZDPFEKCHLKYHAW-XMMPIXPASA-N
XLogP5.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-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

Tagorizine
CID 6436051
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
Deschloro Loratadine
CID 12884174
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-formamide
CID 10050241
Benzyl-(3-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid methyl ester
CID 10255815
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10410007
1-[4-(13,14-Difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14554146
1-[4-(13-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885628
1-[4-(14-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885629
1-[4-(13-Methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885631
1-[4-(5,6-Dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
CID 524022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate (CID 91134877) is tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1-c1ccccn1.
What is the InChIKey of tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZDPFEKCHLKYHAW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)31-18-17-30(20-22-11-5-4-6-12-22)21-24(31)19-23-13-7-8-14-25(23)26-15-9-10-16-29-26/h4-16,24H,17-21H2,1-3H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91134877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).