tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate

C20H33N3O2 — CID 11595437

IUPACtert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C20H33N3O2/c1-14(2)18(21)16-13-15(3)7-8-17(16)22-9-11-23(12-10-22)19(24)25-20(4,5)6/h7-8,13-14,18H,9-12,21H2,1-6H3/t18-/m0/s1
InChIKeyTYKOTWMXQCSETD-SFHVURJKSA-N
MW347.50 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate (PubChem CID 11595437) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
PubChem CID11595437
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C20H33N3O2/c1-14(2)18(21)16-13-15(3)7-8-17(16)22-9-11-23(12-10-22)19(24)25-20(4,5)6/h7-8,13-14,18H,9-12,21H2,1-6H3/t18-/m0/s1
InChIKeyTYKOTWMXQCSETD-SFHVURJKSA-N
XLogP3.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]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

tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate (CID 11595437) is tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([C@@H](N)C(C)C)c1.
What is the InChIKey of tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate?
The InChIKey is TYKOTWMXQCSETD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-14(2)18(21)16-13-15(3)7-8-17(16)22-9-11-23(12-10-22)19(24)25-20(4,5)6/h7-8,13-14,18H,9-12,21H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11595437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).