4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid

C12H20BNO4 — CID 123182386

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCC1(C)OB(C2=CCNC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C12H20BNO4/c1-11(2)12(3,4)18-13(17-11)8-5-6-14-9(7-8)10(15)16/h5,9,14H,6-7H2,1-4H3,(H,15,16)
InChIKeyPPDSJBCBQSALEK-UHFFFAOYSA-N
MW253.11 g/mol
LogP0.99
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid (PubChem CID 123182386) has the molecular formula C12H20BNO4 and a molecular weight of 253.11 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
PubChem CID123182386
Molecular FormulaC12H20BNO4
Molecular Weight253.11 g/mol
Exact Mass253.15
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCC1(C)OB(C2=CCNC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C12H20BNO4/c1-11(2)12(3,4)18-13(17-11)8-5-6-14-9(7-8)10(15)16/h5,9,14H,6-7H2,1-4H3,(H,15,16)
InChIKeyPPDSJBCBQSALEK-UHFFFAOYSA-N
XLogP0.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-6-carboxylic acid
CID 69116040
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
methyl (1R)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 140813852
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide
CID 149088320
methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
CID 161015144
(2S,6R)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174048069
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 77476415
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 142729657
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
methyl 6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 90041550
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid (CID 123182386) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid is CC1(C)OB(C2=CCNC(C(=O)O)C2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The InChIKey is PPDSJBCBQSALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO4/c1-11(2)12(3,4)18-13(17-11)8-5-6-14-9(7-8)10(15)16/h5,9,14H,6-7H2,1-4H3,(H,15,16).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid has a molecular weight of 253.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid is sourced from PubChem (CID 123182386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).