N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide

C19H26BNO3 — CID 149088320

IUPACN-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2CC=C(B3OC(C)(C)C(C)(C)O3)C2)cc1
InChIInChI=1S/C19H26BNO3/c1-13(22)21-17-10-7-14(8-11-17)15-6-9-16(12-15)20-23-18(2,3)19(4,5)24-20/h7-11,15H,6,12H2,1-5H3,(H,21,22)
InChIKeyQRRPOGOQKBCVRY-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.08
Rot. Bonds3

About N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide

N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide (PubChem CID 149088320) has the molecular formula C19H26BNO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide
PubChem CID149088320
Molecular FormulaC19H26BNO3
Molecular Weight327.23 g/mol
Exact Mass327.20
IUPAC NameN-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2CC=C(B3OC(C)(C)C(C)(C)O3)C2)cc1
InChIInChI=1S/C19H26BNO3/c1-13(22)21-17-10-7-14(8-11-17)15-6-9-16(12-15)20-23-18(2,3)19(4,5)24-20/h7-11,15H,6,12H2,1-5H3,(H,21,22)
InChIKeyQRRPOGOQKBCVRY-UHFFFAOYSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.08
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-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
N-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]acetamide
CID 90397286
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 123182386
methyl (1R)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 140813852
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
CID 161015144
N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
CID 66686958
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
N-[4-(2,4-dioxo-1,3-thiazolidin-5-yl)phenyl]acetamide
CID 12850973
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 75486283

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide (CID 149088320) is N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2CC=C(B3OC(C)(C)C(C)(C)O3)C2)cc1.
What is the InChIKey of N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide?
The InChIKey is QRRPOGOQKBCVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO3/c1-13(22)21-17-10-7-14(8-11-17)15-6-9-16(12-15)20-23-18(2,3)19(4,5)24-20/h7-11,15H,6,12H2,1-5H3,(H,21,22).
What are the key properties of N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide?
N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide has a molecular weight of 327.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]phenyl]acetamide is sourced from PubChem (CID 149088320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).