cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate

C26H41BClNO5 — CID 59273097

IUPACcyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C(=O)OC1CCCC1
InChIInChI=1S/C26H41BClNO5/c1-18(2)16-23(24(30)32-19-10-7-8-11-19)29-14-9-15-31-20-12-13-21(22(28)17-20)27-33-25(3,4)26(5,6)34-27/h12-13,17-19,23,29H,7-11,14-16H2,1-6H3/t23-/m0/s1
InChIKeyFIMRHNCTICJWPY-QHCPKHFHSA-N
MW493.88 g/mol
LogP4.90
Rot. Bonds11

About cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate

cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate (PubChem CID 59273097) has the molecular formula C26H41BClNO5 and a molecular weight of 493.88 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate
PubChem CID59273097
Molecular FormulaC26H41BClNO5
Molecular Weight493.88 g/mol
Exact Mass493.28
IUPAC Namecyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C(=O)OC1CCCC1
InChIInChI=1S/C26H41BClNO5/c1-18(2)16-23(24(30)32-19-10-7-8-11-19)29-14-9-15-31-20-12-13-21(22(28)17-20)27-33-25(3,4)26(5,6)34-27/h12-13,17-19,23,29H,7-11,14-16H2,1-6H3/t23-/m0/s1
InChIKeyFIMRHNCTICJWPY-QHCPKHFHSA-N
XLogP4.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate
CID 59273143
cyclopentyl (2R)-4-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pentanoate
CID 67344477
methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
CID 60694605
cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
CID 67346031
cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate
CID 89322563
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
cyclohexyl 4-methyl-2-(methylamino)pentanoate
CID 143660468
5-(3,4-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 62485763
methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
CID 60691809
cyclopentyl (2R)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
CID 87489278
cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
CID 24804795
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2298232

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate (CID 59273097) is cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate is CC(C)C[C@H](NCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate?
The InChIKey is FIMRHNCTICJWPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H41BClNO5/c1-18(2)16-23(24(30)32-19-10-7-8-11-19)29-14-9-15-31-20-12-13-21(22(28)17-20)27-33-25(3,4)26(5,6)34-27/h12-13,17-19,23,29H,7-11,14-16H2,1-6H3/t23-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate?
cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate has a molecular weight of 493.88 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate is sourced from PubChem (CID 59273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).