[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid

C17H25BClNO2 — CID 58793979

IUPAC[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid
SMILESCOC[C@H]1C[C@]1(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1
InChIInChI=1S/C17H25BClNO2/c1-18(21)20-9-7-14(8-10-20)17(11-15(17)12-22-2)13-3-5-16(19)6-4-13/h3-6,14-15,21H,7-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyBIRHSLYGUWHQNQ-WBVHZDCISA-N
MW321.66 g/mol
LogP3.07
Rot. Bonds5

About [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid

[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid (PubChem CID 58793979) has the molecular formula C17H25BClNO2 and a molecular weight of 321.66 g/mol. Its IUPAC name is [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid
PubChem CID58793979
Molecular FormulaC17H25BClNO2
Molecular Weight321.66 g/mol
Exact Mass321.17
IUPAC Name[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid
SMILESCOC[C@H]1C[C@]1(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1
InChIInChI=1S/C17H25BClNO2/c1-18(21)20-9-7-14(8-10-20)17(11-15(17)12-22-2)13-3-5-16(19)6-4-13/h3-6,14-15,21H,7-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyBIRHSLYGUWHQNQ-WBVHZDCISA-N
XLogP3.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile
CID 138631336
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
1-chloro-4-[(1S,2R)-1-cyclopropyl-2-(trifluoromethyl)cyclopropyl]benzene
CID 169432317
2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017368
1-(4-chlorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 111118369
[1-(4-chlorophenyl)cyclopropyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 11695010
[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636296
N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737822
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
2-(4-chlorophenyl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 91922038
1-(4-chlorophenyl)-2-propylcyclopropan-1-ol
CID 79333879
[1-(4-chlorophenyl)-2-methylcyclopropyl]methanol
CID 116842443

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid (CID 58793979) is [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid is COC[C@H]1C[C@]1(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.
What is the InChIKey of [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is BIRHSLYGUWHQNQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25BClNO2/c1-18(21)20-9-7-14(8-10-20)17(11-15(17)12-22-2)13-3-5-16(19)6-4-13/h3-6,14-15,21H,7-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid?
[4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 321.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-1-(4-chlorophenyl)-2-(methoxymethyl)cyclopropyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58793979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).