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

C19H34BNO3 — CID 155722952

IUPACethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCC.CC1(C)OB(C2=CC[C@@H](C(=O)N3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3.C2H6/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;1-2/h9,13H,5-8,10-12H2,1-4H3;1-2H3/t13-;/m1./s1
InChIKeyPYLLFJAHDPTEAU-BTQNPOSSSA-N
MW335.30 g/mol
LogP3.99
Rot. Bonds2

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

ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (PubChem CID 155722952) has the molecular formula C19H34BNO3 and a molecular weight of 335.30 g/mol. Its IUPAC name is ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Nameethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
PubChem CID155722952
Molecular FormulaC19H34BNO3
Molecular Weight335.30 g/mol
Exact Mass335.26
IUPAC Nameethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCC.CC1(C)OB(C2=CC[C@@H](C(=O)N3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3.C2H6/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;1-2/h9,13H,5-8,10-12H2,1-4H3;1-2H3/t13-;/m1./s1
InChIKeyPYLLFJAHDPTEAU-BTQNPOSSSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.99
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

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
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
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
[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid
CID 155723029
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxylate
CID 164876554
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
2-Methyl-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 169044994

Frequently Asked Questions

What is the IUPAC name of ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The IUPAC name of 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) is ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The canonical SMILES for ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is CC.CC1(C)OB(C2=CC[C@@H](C(=O)N3CCCC3)CC2)OC1(C)C.
What is the InChIKey of ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The InChIKey is PYLLFJAHDPTEAU-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H28BNO3.C2H6/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;1-2/h9,13H,5-8,10-12H2,1-4H3;1-2H3/t13-;/m1./s1.
What are the key properties of ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone has a molecular weight of 335.30 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 155722952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).