N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid

C18H24BBrN2O — CID 59681115

IUPACN-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid
SMILESCB(O)N(CCCCBr)C1CC[C@]2(c3cccc(C#N)c3)C[C@H]12
InChIInChI=1S/C18H24BBrN2O/c1-19(23)22(10-3-2-9-20)17-7-8-18(12-16(17)18)15-6-4-5-14(11-15)13-21/h4-6,11,16-17,23H,2-3,7-10,12H2,1H3/t16-,17?,18-/m1/s1
InChIKeySSPQVRBRSSNNHT-GVYDCBATSA-N
MW375.12 g/mol
LogP3.57
Rot. Bonds7

About N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid

N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid (PubChem CID 59681115) has the molecular formula C18H24BBrN2O and a molecular weight of 375.12 g/mol. Its IUPAC name is N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid
PubChem CID59681115
Molecular FormulaC18H24BBrN2O
Molecular Weight375.12 g/mol
Exact Mass374.12
IUPAC NameN-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid
SMILESCB(O)N(CCCCBr)C1CC[C@]2(c3cccc(C#N)c3)C[C@H]12
InChIInChI=1S/C18H24BBrN2O/c1-19(23)22(10-3-2-9-20)17-7-8-18(12-16(17)18)15-6-4-5-14(11-15)13-21/h4-6,11,16-17,23H,2-3,7-10,12H2,1H3/t16-,17?,18-/m1/s1
InChIKeySSPQVRBRSSNNHT-GVYDCBATSA-N
XLogP3.57
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.12
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid?
The IUPAC name of N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid (CID 59681115) is N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid.
What is the SMILES notation for N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid?
The canonical SMILES for N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid is CB(O)N(CCCCBr)C1CC[C@]2(c3cccc(C#N)c3)C[C@H]12.
What is the InChIKey of N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid?
The InChIKey is SSPQVRBRSSNNHT-GVYDCBATSA-N. The full InChI is InChI=1S/C18H24BBrN2O/c1-19(23)22(10-3-2-9-20)17-7-8-18(12-16(17)18)15-6-4-5-14(11-15)13-21/h4-6,11,16-17,23H,2-3,7-10,12H2,1H3/t16-,17?,18-/m1/s1.
What are the key properties of N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid?
N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid has a molecular weight of 375.12 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid is sourced from PubChem (CID 59681115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).