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

C21H36BNO4 — CID 142303145

IUPACmethyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate
SMILESCOC(=O)CCC1CCCN1C1CCC(B2OC(C)(C)C(C)(C)O2)=CC1C
InChIInChI=1S/C21H36BNO4/c1-15-14-16(22-26-20(2,3)21(4,5)27-22)9-11-18(15)23-13-7-8-17(23)10-12-19(24)25-6/h14-15,17-18H,7-13H2,1-6H3
InChIKeyVJGFYEIFSRQJGD-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.76
Rot. Bonds5

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

methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate (PubChem CID 142303145) has the molecular formula C21H36BNO4 and a molecular weight of 377.33 g/mol. Its IUPAC name is methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate
PubChem CID142303145
Molecular FormulaC21H36BNO4
Molecular Weight377.33 g/mol
Exact Mass377.27
IUPAC Namemethyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate
SMILESCOC(=O)CCC1CCCN1C1CCC(B2OC(C)(C)C(C)(C)O2)=CC1C
InChIInChI=1S/C21H36BNO4/c1-15-14-16(22-26-20(2,3)21(4,5)27-22)9-11-18(15)23-13-7-8-17(23)10-12-19(24)25-6/h14-15,17-18H,7-13H2,1-6H3
InChIKeyVJGFYEIFSRQJGD-UHFFFAOYSA-N
XLogP3.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate (CID 142303145) is methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate is COC(=O)CCC1CCCN1C1CCC(B2OC(C)(C)C(C)(C)O2)=CC1C.
What is the InChIKey of methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate?
The InChIKey is VJGFYEIFSRQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BNO4/c1-15-14-16(22-26-20(2,3)21(4,5)27-22)9-11-18(15)23-13-7-8-17(23)10-12-19(24)25-6/h14-15,17-18H,7-13H2,1-6H3.
What are the key properties of methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate?
methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate has a molecular weight of 377.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 142303145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).