N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

C17H23BClNO3 — CID 140923263

IUPACN-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2ccc(Cl)c(CNC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(19)12(9-13)10-20-15(21)11-5-6-11/h7-9,11H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyLGJVRDCQUQPPPD-UHFFFAOYSA-N
MW335.64 g/mol
LogP2.67
Rot. Bonds4

About N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 140923263) has the molecular formula C17H23BClNO3 and a molecular weight of 335.64 g/mol. Its IUPAC name is N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
PubChem CID140923263
Molecular FormulaC17H23BClNO3
Molecular Weight335.64 g/mol
Exact Mass335.15
IUPAC NameN-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2ccc(Cl)c(CNC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(19)12(9-13)10-20-15(21)11-5-6-11/h7-9,11H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyLGJVRDCQUQPPPD-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923254
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479338
N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 87415673
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
4-N-[(2-chlorophenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148482
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (CID 140923263) is N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is CC1(C)OB(c2ccc(Cl)c(CNC(=O)C3CC3)c2)OC1(C)C.
What is the InChIKey of N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is LGJVRDCQUQPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(19)12(9-13)10-20-15(21)11-5-6-11/h7-9,11H,5-6,10H2,1-4H3,(H,20,21).
What are the key properties of N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 335.64 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 140923263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).