tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate

C20H30N2O3 — CID 146168803

IUPACtert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate
SMILESC[C@H](CCc1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-16(10-11-17-8-6-5-7-9-17)18(23)21-12-14-22(15-13-21)19(24)25-20(2,3)4/h5-9,16H,10-15H2,1-4H3/t16-/m1/s1
InChIKeyUJBVNEVZEKHQPM-MRXNPFEDSA-N
MW346.47 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate (PubChem CID 146168803) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate
PubChem CID146168803
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate
SMILESC[C@H](CCc1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-16(10-11-17-8-6-5-7-9-17)18(23)21-12-14-22(15-13-21)19(24)25-20(2,3)4/h5-9,16H,10-15H2,1-4H3/t16-/m1/s1
InChIKeyUJBVNEVZEKHQPM-MRXNPFEDSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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{4-Oxo-4-[4-(3-phenyl-propyl)-piperazin-1-yl]-butyl}-carbamic acid tert-butyl ester
CID 10691769
Ethyl 4-(3-phenylpropyl)piperazine-1-carboxylate
CID 783518
Ethyl 4-(3-phenylpropanoyl)piperazine-1-carboxylate
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CID 2914757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate (CID 146168803) is tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate is C[C@H](CCc1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate?
The InChIKey is UJBVNEVZEKHQPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-16(10-11-17-8-6-5-7-9-17)18(23)21-12-14-22(15-13-21)19(24)25-20(2,3)4/h5-9,16H,10-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146168803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).