3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid

C16H21BClNO4 — CID 170806587

IUPAC3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
SMILESCC1(C)OB(C(=Cc2cc(Cl)cc(C(=O)O)c2)CN)OC1(C)C
InChIInChI=1S/C16H21BClNO4/c1-15(2)16(3,4)23-17(22-15)12(9-19)6-10-5-11(14(20)21)8-13(18)7-10/h5-8H,9,19H2,1-4H3,(H,20,21)
InChIKeyJUCSQTBOAYPABK-UHFFFAOYSA-N
MW337.61 g/mol
LogP3.01
Rot. Bonds4

About 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid (PubChem CID 170806587) has the molecular formula C16H21BClNO4 and a molecular weight of 337.61 g/mol. Its IUPAC name is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
PubChem CID170806587
Molecular FormulaC16H21BClNO4
Molecular Weight337.61 g/mol
Exact Mass337.13
IUPAC Name3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
SMILESCC1(C)OB(C(=Cc2cc(Cl)cc(C(=O)O)c2)CN)OC1(C)C
InChIInChI=1S/C16H21BClNO4/c1-15(2)16(3,4)23-17(22-15)12(9-19)6-10-5-11(14(20)21)8-13(18)7-10/h5-8H,9,19H2,1-4H3,(H,20,21)
InChIKeyJUCSQTBOAYPABK-UHFFFAOYSA-N
XLogP3.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorobenzoic acid
CID 170806590
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
CID 170806808
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170806696
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 170807071
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
3-(3-bromo-5-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804002
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170805245
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806784

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid?
The IUPAC name of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid (CID 170806587) is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid is CC1(C)OB(C(=Cc2cc(Cl)cc(C(=O)O)c2)CN)OC1(C)C.
What is the InChIKey of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid?
The InChIKey is JUCSQTBOAYPABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BClNO4/c1-15(2)16(3,4)23-17(22-15)12(9-19)6-10-5-11(14(20)21)8-13(18)7-10/h5-8H,9,19H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid?
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid has a molecular weight of 337.61 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid is sourced from PubChem (CID 170806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).