cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate

C25H40BNO4 — CID 67344477

IUPACcyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C25H40BNO4/c1-17(2)14-22(23(28)29-21-10-8-9-11-21)27-16-19-12-13-20(15-18(19)3)26-30-24(4,5)25(6,7)31-26/h12-13,15,17,21-22,27H,8-11,14,16H2,1-7H3/t22-/m1/s1
InChIKeyQLLPTXGXHVDQQG-JOCHJYFZSA-N
MW429.41 g/mol
LogP4.28
Rot. Bonds8

About cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate

cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate (PubChem CID 67344477) has the molecular formula C25H40BNO4 and a molecular weight of 429.41 g/mol. Its IUPAC name is cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate
PubChem CID67344477
Molecular FormulaC25H40BNO4
Molecular Weight429.41 g/mol
Exact Mass429.31
IUPAC Namecyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C25H40BNO4/c1-17(2)14-22(23(28)29-21-10-8-9-11-21)27-16-19-12-13-20(15-18(19)3)26-30-24(4,5)25(6,7)31-26/h12-13,15,17,21-22,27H,8-11,14,16H2,1-7H3/t22-/m1/s1
InChIKeyQLLPTXGXHVDQQG-JOCHJYFZSA-N
XLogP4.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate?
The IUPAC name of cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate (CID 67344477) is cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate.
What is the SMILES notation for cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate?
The canonical SMILES for cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate?
The InChIKey is QLLPTXGXHVDQQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H40BNO4/c1-17(2)14-22(23(28)29-21-10-8-9-11-21)27-16-19-12-13-20(15-18(19)3)26-30-24(4,5)25(6,7)31-26/h12-13,15,17,21-22,27H,8-11,14,16H2,1-7H3/t22-/m1/s1.
What are the key properties of cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate?
cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate has a molecular weight of 429.41 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate is sourced from PubChem (CID 67344477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).