tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate

C23H29BN4O7 — CID 140850478

IUPACtert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1c(Oc2cnc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C23H29BN4O7/c1-14-18(6-5-15-13-33-24(32)20(14)15)34-19-10-25-17(9-26-19)21(30)28-8-7-27(11-16(28)12-29)22(31)35-23(2,3)4/h5-6,9-10,16,29,32H,7-8,11-13H2,1-4H3/t16-/m0/s1
InChIKeyVMWJPPLWUMXPCH-INIZCTEOSA-N
MW484.32 g/mol
LogP0.85
Rot. Bonds4

About tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 140850478) has the molecular formula C23H29BN4O7 and a molecular weight of 484.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate
PubChem CID140850478
Molecular FormulaC23H29BN4O7
Molecular Weight484.32 g/mol
Exact Mass484.21
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1c(Oc2cnc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C23H29BN4O7/c1-14-18(6-5-15-13-33-24(32)20(14)15)34-19-10-25-17(9-26-19)21(30)28-8-7-27(11-16(28)12-29)22(31)35-23(2,3)4/h5-6,9-10,16,29,32H,7-8,11-13H2,1-4H3/t16-/m0/s1
InChIKeyVMWJPPLWUMXPCH-INIZCTEOSA-N
XLogP0.85
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684221
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl 3-(aminomethyl)-4-(5-methylfuran-3-carbonyl)piperazine-1-carboxylate
CID 104978889
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate (CID 140850478) is tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate is Cc1c(Oc2cnc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO)cn2)ccc2c1B(O)OC2.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is VMWJPPLWUMXPCH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29BN4O7/c1-14-18(6-5-15-13-33-24(32)20(14)15)34-19-10-25-17(9-26-19)21(30)28-8-7-27(11-16(28)12-29)22(31)35-23(2,3)4/h5-6,9-10,16,29,32H,7-8,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 484.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 140850478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).