4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide

C14H27BN2O3 — CID 141443811

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide
SMILESCC1(C)OB(CCCC2CNCC2C(N)=O)OC1(C)C
InChIInChI=1S/C14H27BN2O3/c1-13(2)14(3,4)20-15(19-13)7-5-6-10-8-17-9-11(10)12(16)18/h10-11,17H,5-9H2,1-4H3,(H2,16,18)
InChIKeyMCBGDQDAVYEBBG-UHFFFAOYSA-N
MW282.19 g/mol
LogP1.18
Rot. Bonds5

About 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 141443811) has the molecular formula C14H27BN2O3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID141443811
Molecular FormulaC14H27BN2O3
Molecular Weight282.19 g/mol
Exact Mass282.21
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide
SMILESCC1(C)OB(CCCC2CNCC2C(N)=O)OC1(C)C
InChIInChI=1S/C14H27BN2O3/c1-13(2)14(3,4)20-15(19-13)7-5-6-10-8-17-9-11(10)12(16)18/h10-11,17H,5-9H2,1-4H3,(H2,16,18)
InChIKeyMCBGDQDAVYEBBG-UHFFFAOYSA-N
XLogP1.18
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide (CID 141443811) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide is CC1(C)OB(CCCC2CNCC2C(N)=O)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is MCBGDQDAVYEBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BN2O3/c1-13(2)14(3,4)20-15(19-13)7-5-6-10-8-17-9-11(10)12(16)18/h10-11,17H,5-9H2,1-4H3,(H2,16,18).
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 282.19 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 141443811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).