pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone

C17H28BNO3 — CID 155722978

IUPACpyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCC1(C)OB(C2=CC[C@H](C(=O)N3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h9,13H,5-8,10-12H2,1-4H3/t13-/m0/s1
InChIKeySWSJIRHHPUZACN-ZDUSSCGKSA-N
MW305.23 g/mol
LogP2.97
Rot. Bonds2

About pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone

pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (PubChem CID 155722978) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
PubChem CID155722978
Molecular FormulaC17H28BNO3
Molecular Weight305.23 g/mol
Exact Mass305.22
IUPAC Namepyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCC1(C)OB(C2=CC[C@H](C(=O)N3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h9,13H,5-8,10-12H2,1-4H3/t13-/m0/s1
InChIKeySWSJIRHHPUZACN-ZDUSSCGKSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.97
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

2,2-Dimethyl-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one
CID 89896999
1-[3,4-Dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one
CID 123468814
cyclopentyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 131746028
3-[(1R,6R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 139632637
2-(3-Methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
CID 140813896
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
[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid
CID 155723029
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide
CID 167527244
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxamide
CID 168841916

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (CID 155722978) is pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is CC1(C)OB(C2=CC[C@H](C(=O)N3CCCC3)CC2)OC1(C)C.
What is the InChIKey of pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The InChIKey is SWSJIRHHPUZACN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h9,13H,5-8,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone has a molecular weight of 305.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 155722978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).