tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate

C21H32BNO5 — CID 99866452

IUPACtert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCC1(C)COB(c2cccc(O[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)OC1
InChIInChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-10-18(13-23)27-17-9-6-8-16(12-17)22-25-14-21(4,5)15-26-22/h6,8-9,12,18H,7,10-11,13-15H2,1-5H3/t18-/m0/s1
InChIKeyQLAMKHBDLFPCDM-SFHVURJKSA-N
MW389.30 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 99866452) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
PubChem CID99866452
Molecular FormulaC21H32BNO5
Molecular Weight389.30 g/mol
Exact Mass389.24
IUPAC Nametert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCC1(C)COB(c2cccc(O[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)OC1
InChIInChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-10-18(13-23)27-17-9-6-8-16(12-17)22-25-14-21(4,5)15-26-22/h6,8-9,12,18H,7,10-11,13-15H2,1-5H3/t18-/m0/s1
InChIKeyQLAMKHBDLFPCDM-SFHVURJKSA-N
XLogP3.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 53413839
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 53413832
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 53413840
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate (CID 99866452) is tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate is CC1(C)COB(c2cccc(O[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)OC1.
What is the InChIKey of tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is QLAMKHBDLFPCDM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-10-18(13-23)27-17-9-6-8-16(12-17)22-25-14-21(4,5)15-26-22/h6,8-9,12,18H,7,10-11,13-15H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 3.23, 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-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 99866452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).