1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole

C16H23BN4O3 — CID 163228764

IUPAC1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN4O3/c1-12(10-21-11-18-19-20-21)22-14-8-6-7-13(9-14)17-23-15(2,3)16(4,5)24-17/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1
InChIKeyDPDRRDMUPQMQFR-LBPRGKRZSA-N
MW330.20 g/mol
LogP1.44
Rot. Bonds5

About 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole

1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole (PubChem CID 163228764) has the molecular formula C16H23BN4O3 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole.

Molecular Properties

Compound Name1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole
PubChem CID163228764
Molecular FormulaC16H23BN4O3
Molecular Weight330.20 g/mol
Exact Mass330.19
IUPAC Name1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN4O3/c1-12(10-21-11-18-19-20-21)22-14-8-6-7-13(9-14)17-23-15(2,3)16(4,5)24-17/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1
InChIKeyDPDRRDMUPQMQFR-LBPRGKRZSA-N
XLogP1.44
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
2-fluoro-5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
CID 163228797
2-bromo-6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxypyridine
CID 163228785
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123255312
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine
CID 172819597
5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 66634797

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole?
The IUPAC name of 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole (CID 163228764) is 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole.
What is the SMILES notation for 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole?
The canonical SMILES for 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole is C[C@@H](Cn1cnnn1)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole?
The InChIKey is DPDRRDMUPQMQFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BN4O3/c1-12(10-21-11-18-19-20-21)22-14-8-6-7-13(9-14)17-23-15(2,3)16(4,5)24-17/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole?
1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole has a molecular weight of 330.20 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole is sourced from PubChem (CID 163228764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).