tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate

C17H23N3O2 — CID 134515533

IUPACtert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O2/c1-13-12-19(15-7-5-6-14(10-15)11-18)8-9-20(13)16(21)22-17(2,3)4/h5-7,10,13H,8-9,12H2,1-4H3/t13-/m0/s1
InChIKeyJQNHAJDHTXVSSX-ZDUSSCGKSA-N
MW301.39 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 134515533) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID134515533
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O2/c1-13-12-19(15-7-5-6-14(10-15)11-18)8-9-20(13)16(21)22-17(2,3)4/h5-7,10,13H,8-9,12H2,1-4H3/t13-/m0/s1
InChIKeyJQNHAJDHTXVSSX-ZDUSSCGKSA-N
XLogP3.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-4-(3-cyanophenyl)-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 (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl (2R)-4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 90428878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate (CID 134515533) is tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is JQNHAJDHTXVSSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-12-19(15-7-5-6-14(10-15)11-18)8-9-20(13)16(21)22-17(2,3)4/h5-7,10,13H,8-9,12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134515533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).