tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate

C24H39BN2O4 — CID 169422712

IUPACtert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C24H39BN2O4/c1-17-10-11-20(25-30-23(6,7)24(8,9)31-25)14-19(17)16-26-12-13-27(15-18(26)2)21(28)29-22(3,4)5/h10-11,14,18H,12-13,15-16H2,1-9H3/t18-/m0/s1
InChIKeyNBEDRGADFDGNPV-SFHVURJKSA-N
MW430.40 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 169422712) has the molecular formula C24H39BN2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID169422712
Molecular FormulaC24H39BN2O4
Molecular Weight430.40 g/mol
Exact Mass430.30
IUPAC Nametert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C24H39BN2O4/c1-17-10-11-20(25-30-23(6,7)24(8,9)31-25)14-19(17)16-26-12-13-27(15-18(26)2)21(28)29-22(3,4)5/h10-11,14,18H,12-13,15-16H2,1-9H3/t18-/m0/s1
InChIKeyNBEDRGADFDGNPV-SFHVURJKSA-N
XLogP3.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (CID 169422712) is tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NBEDRGADFDGNPV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H39BN2O4/c1-17-10-11-20(25-30-23(6,7)24(8,9)31-25)14-19(17)16-26-12-13-27(15-18(26)2)21(28)29-22(3,4)5/h10-11,14,18H,12-13,15-16H2,1-9H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169422712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).