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

C19H32BNO3 — CID 174009613

IUPAC(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCCC1CCN(C(=O)[C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1
InChIInChI=1S/C19H32BNO3/c1-6-14-11-12-21(13-14)17(22)15-7-9-16(10-8-15)20-23-18(2,3)19(4,5)24-20/h9,14-15H,6-8,10-13H2,1-5H3/t14?,15-/m0/s1
InChIKeyCOEUHZLJRXSRAY-LOACHALJSA-N
MW333.28 g/mol
LogP3.60
Rot. Bonds3

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

(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (PubChem CID 174009613) has the molecular formula C19H32BNO3 and a molecular weight of 333.28 g/mol. Its IUPAC name is (3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
PubChem CID174009613
Molecular FormulaC19H32BNO3
Molecular Weight333.28 g/mol
Exact Mass333.25
IUPAC Name(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
SMILESCCC1CCN(C(=O)[C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1
InChIInChI=1S/C19H32BNO3/c1-6-14-11-12-21(13-14)17(22)15-7-9-16(10-8-15)20-23-18(2,3)19(4,5)24-20/h9,14-15H,6-8,10-13H2,1-5H3/t14?,15-/m0/s1
InChIKeyCOEUHZLJRXSRAY-LOACHALJSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.60
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of (3-ethylpyrrolidin-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 (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) is (3-ethylpyrrolidin-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 (3-ethylpyrrolidin-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 (3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is CCC1CCN(C(=O)[C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1.
What is the InChIKey of (3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
The InChIKey is COEUHZLJRXSRAY-LOACHALJSA-N. The full InChI is InChI=1S/C19H32BNO3/c1-6-14-11-12-21(13-14)17(22)15-7-9-16(10-8-15)20-23-18(2,3)19(4,5)24-20/h9,14-15H,6-8,10-13H2,1-5H3/t14?,15-/m0/s1.
What are the key properties of (3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?
(3-ethylpyrrolidin-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 333.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpyrrolidin-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 174009613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).