ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid

C14H21BN2O4 — CID 67073898

IUPACethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
SMILESCCN(C(=O)O)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C14H21BN2O4/c1-6-17(12(18)19)11-9-10(7-8-16-11)15-20-13(2,3)14(4,5)21-15/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyKPMDVECZJMRGDG-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.89
Rot. Bonds3

About ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid

ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid (PubChem CID 67073898) has the molecular formula C14H21BN2O4 and a molecular weight of 292.14 g/mol. Its IUPAC name is ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
PubChem CID67073898
Molecular FormulaC14H21BN2O4
Molecular Weight292.14 g/mol
Exact Mass292.16
IUPAC Nameethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
SMILESCCN(C(=O)O)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C14H21BN2O4/c1-6-17(12(18)19)11-9-10(7-8-16-11)15-20-13(2,3)14(4,5)21-15/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyKPMDVECZJMRGDG-UHFFFAOYSA-N
XLogP1.89
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 169024679
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide
CID 175776951
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 151093134
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 156594435
(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836707
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
CID 174051367
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The IUPAC name of ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid (CID 67073898) is ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The canonical SMILES for ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid is CCN(C(=O)O)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The InChIKey is KPMDVECZJMRGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4/c1-6-17(12(18)19)11-9-10(7-8-16-11)15-20-13(2,3)14(4,5)21-15/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid has a molecular weight of 292.14 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 67073898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).