4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid

C16H30BNO4 — CID 175868940

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
SMILESCC1(C)OB(CCCCC2CCNC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C16H30BNO4/c1-15(2)16(3,4)22-17(21-15)9-6-5-7-12-8-10-18-13(11-12)14(19)20/h12-13,18H,5-11H2,1-4H3,(H,19,20)
InChIKeyIOQIBTUFQGGOJO-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.70
Rot. Bonds6

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid (PubChem CID 175868940) has the molecular formula C16H30BNO4 and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
PubChem CID175868940
Molecular FormulaC16H30BNO4
Molecular Weight311.23 g/mol
Exact Mass311.23
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
SMILESCC1(C)OB(CCCCC2CCNC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C16H30BNO4/c1-15(2)16(3,4)22-17(21-15)9-6-5-7-12-8-10-18-13(11-12)14(19)20/h12-13,18H,5-11H2,1-4H3,(H,19,20)
InChIKeyIOQIBTUFQGGOJO-UHFFFAOYSA-N
XLogP2.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethyl)piperidine-2-carboxylic acid
CID 18446255
4-(3-methylbutyl)piperidine-2-carboxylic acid
CID 82397672
(2R,4S)-4-(2-methylpropyl)piperidine-2-carboxylic acid
CID 139957952
(2S,4R)-4-(3-phosphonopropyl)piperidine-2-carboxylic acid
CID 21126371
(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid
CID 137455013
(2S)-4-(phosphonomethyl)piperidine-2-carboxylic acid
CID 135373119
4-prop-2-enylpiperidine-2-carboxylic acid
CID 70583739
(2S,4R)-4-hexylpiperidine-2-carboxamide
CID 142863438
5-(cyclopropylmethyl)azepane-2-carboxylic acid
CID 18446400
5-(4-methoxybutyl)azepane-2-carboxylic acid
CID 69224160
N,N-dimethyl-4-octylpiperidine-2-carboxamide
CID 106778464
4-hexyl-N,N-dimethylpiperidine-2-carboxamide
CID 106778401

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid (CID 175868940) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid is CC1(C)OB(CCCCC2CCNC(C(=O)O)C2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid?
The InChIKey is IOQIBTUFQGGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BNO4/c1-15(2)16(3,4)22-17(21-15)9-6-5-7-12-8-10-18-13(11-12)14(19)20/h12-13,18H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid has a molecular weight of 311.23 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175868940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).