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

C16H28BNO3 — CID 167527244

IUPACN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide
SMILESCN(C)C(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)13-9-7-12(8-10-13)11-14(19)18(5)6/h9,12H,7-8,10-11H2,1-6H3
InChIKeyPTLOXBAPMMSNAP-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.82
Rot. Bonds3

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

N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide (PubChem CID 167527244) has the molecular formula C16H28BNO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide
PubChem CID167527244
Molecular FormulaC16H28BNO3
Molecular Weight293.22 g/mol
Exact Mass293.22
IUPAC NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide
SMILESCN(C)C(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)13-9-7-12(8-10-13)11-14(19)18(5)6/h9,12H,7-8,10-11H2,1-6H3
InChIKeyPTLOXBAPMMSNAP-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 131746028
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 141433411
pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722816
ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722952
Pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722976
pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722978
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxamide
CID 168841916
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 173695772
(4-Methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 173988413
(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 174009613
N,N-dimethyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxamide
CID 101850695
Cyclohexyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001224

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide (CID 167527244) is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide is CN(C)C(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide?
The InChIKey is PTLOXBAPMMSNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)13-9-7-12(8-10-13)11-14(19)18(5)6/h9,12H,7-8,10-11H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide?
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide has a molecular weight of 293.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 167527244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).