[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

C16H21BClNO5 — CID 90190165

IUPAC[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESCC1(C)OB(c2cc(Cl)c3c(c2)CC(CNC(=O)O)O3)OC1(C)C
InChIInChI=1S/C16H21BClNO5/c1-15(2)16(3,4)24-17(23-15)10-5-9-6-11(8-19-14(20)21)22-13(9)12(18)7-10/h5,7,11,19H,6,8H2,1-4H3,(H,20,21)
InChIKeyGYQNIKVOOPNIJU-UHFFFAOYSA-N
MW353.61 g/mol
LogP2.21
Rot. Bonds3

About [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 90190165) has the molecular formula C16H21BClNO5 and a molecular weight of 353.61 g/mol. Its IUPAC name is [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
PubChem CID90190165
Molecular FormulaC16H21BClNO5
Molecular Weight353.61 g/mol
Exact Mass353.12
IUPAC Name[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESCC1(C)OB(c2cc(Cl)c3c(c2)CC(CNC(=O)O)O3)OC1(C)C
InChIInChI=1S/C16H21BClNO5/c1-15(2)16(3,4)24-17(23-15)10-5-9-6-11(8-19-14(20)21)22-13(9)12(18)7-10/h5,7,11,19H,6,8H2,1-4H3,(H,20,21)
InChIKeyGYQNIKVOOPNIJU-UHFFFAOYSA-N
XLogP2.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.61
LogP ≤ 52.21
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

2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157440527
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90190812
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 45230254
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
CID 168874985
methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756785
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923263
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamic acid
CID 68963532
2,3-dihydrobenzo[g][1]benzofuran-2-ylmethylcarbamic acid
CID 68583866
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 42190161
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 26345434

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The IUPAC name of [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (CID 90190165) is [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.
What is the SMILES notation for [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The canonical SMILES for [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is CC1(C)OB(c2cc(Cl)c3c(c2)CC(CNC(=O)O)O3)OC1(C)C.
What is the InChIKey of [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The InChIKey is GYQNIKVOOPNIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BClNO5/c1-15(2)16(3,4)24-17(23-15)10-5-9-6-11(8-19-14(20)21)22-13(9)12(18)7-10/h5,7,11,19H,6,8H2,1-4H3,(H,20,21).
What are the key properties of [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 353.61 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 90190165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).