tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate

C18H28N2O2 — CID 175627860

IUPACtert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O2/c1-13-7-9-16(10-8-13)20-14(2)11-19(12-15(20)3)17(21)22-18(4,5)6/h7-10,14-15H,11-12H2,1-6H3/t14-,15+
InChIKeyNDGZLZIRUREMQX-GASCZTMLSA-N
MW304.43 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate (PubChem CID 175627860) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
PubChem CID175627860
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O2/c1-13-7-9-16(10-8-13)20-14(2)11-19(12-15(20)3)17(21)22-18(4,5)6/h7-10,14-15H,11-12H2,1-6H3/t14-,15+
InChIKeyNDGZLZIRUREMQX-GASCZTMLSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate (CID 175627860) is tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate is Cc1ccc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The InChIKey is NDGZLZIRUREMQX-GASCZTMLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-7-9-16(10-8-13)20-14(2)11-19(12-15(20)3)17(21)22-18(4,5)6/h7-10,14-15H,11-12H2,1-6H3/t14-,15+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 175627860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).