benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate

C32H45BN2O6 — CID 160590711

IUPACbenzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CCC[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H45BN2O6/c1-30(2,3)39-28(36)34-21-20-26-14-11-15-27(35(26)29(37)38-22-23-12-9-8-10-13-23)24-16-18-25(19-17-24)33-40-31(4,5)32(6,7)41-33/h8-10,12-13,16-19,26-27H,11,14-15,20-22H2,1-7H3,(H,34,36)/t26-,27-/m0/s1
InChIKeyRVUUZCIDWUUFTR-SVBPBHIXSA-N
MW564.53 g/mol
LogP6.13
Rot. Bonds7

About benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate

benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 160590711) has the molecular formula C32H45BN2O6 and a molecular weight of 564.53 g/mol. Its IUPAC name is benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID160590711
Molecular FormulaC32H45BN2O6
Molecular Weight564.53 g/mol
Exact Mass564.34
IUPAC Namebenzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CCC[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H45BN2O6/c1-30(2,3)39-28(36)34-21-20-26-14-11-15-27(35(26)29(37)38-22-23-12-9-8-10-13-23)24-16-18-25(19-17-24)33-40-31(4,5)32(6,7)41-33/h8-10,12-13,16-19,26-27H,11,14-15,20-22H2,1-7H3,(H,34,36)/t26-,27-/m0/s1
InChIKeyRVUUZCIDWUUFTR-SVBPBHIXSA-N
XLogP6.13
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171936699
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (CID 160590711) is benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NCC[C@@H]1CCC[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is RVUUZCIDWUUFTR-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H45BN2O6/c1-30(2,3)39-28(36)34-21-20-26-14-11-15-27(35(26)29(37)38-22-23-12-9-8-10-13-23)24-16-18-25(19-17-24)33-40-31(4,5)32(6,7)41-33/h8-10,12-13,16-19,26-27H,11,14-15,20-22H2,1-7H3,(H,34,36)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 564.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 160590711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).