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

C25H40BNO4 — CID 59273143

IUPACcyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate
SMILESCC(C)C[C@H](NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H40BNO4/c1-18(2)17-22(23(28)29-21-9-7-8-10-21)27-16-15-19-11-13-20(14-12-19)26-30-24(3,4)25(5,6)31-26/h11-14,18,21-22,27H,7-10,15-17H2,1-6H3/t22-/m0/s1
InChIKeyKOLZDKUWPTWGFU-QFIPXVFZSA-N
MW429.41 g/mol
LogP4.02
Rot. Bonds9

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

cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate (PubChem CID 59273143) has the molecular formula C25H40BNO4 and a molecular weight of 429.41 g/mol. Its IUPAC name is cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate
PubChem CID59273143
Molecular FormulaC25H40BNO4
Molecular Weight429.41 g/mol
Exact Mass429.31
IUPAC Namecyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate
SMILESCC(C)C[C@H](NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H40BNO4/c1-18(2)17-22(23(28)29-21-9-7-8-10-21)27-16-15-19-11-13-20(14-12-19)26-30-24(3,4)25(5,6)31-26/h11-14,18,21-22,27H,7-10,15-17H2,1-6H3/t22-/m0/s1
InChIKeyKOLZDKUWPTWGFU-QFIPXVFZSA-N
XLogP4.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.02
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 (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate?
The IUPAC name of cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate (CID 59273143) is cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate.
What is the SMILES notation for cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate?
The canonical SMILES for cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate is CC(C)C[C@H](NCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate?
The InChIKey is KOLZDKUWPTWGFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H40BNO4/c1-18(2)17-22(23(28)29-21-9-7-8-10-21)27-16-15-19-11-13-20(14-12-19)26-30-24(3,4)25(5,6)31-26/h11-14,18,21-22,27H,7-10,15-17H2,1-6H3/t22-/m0/s1.
What are the key properties of cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate?
cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate has a molecular weight of 429.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate is sourced from PubChem (CID 59273143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).