[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid

C15H27BNO5P — CID 139062429

IUPAC[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid
SMILESCCCCN[C@@H](c1ccc(B(O)O)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H27BNO5P/c1-4-7-12-17-15(23(20,21-5-2)22-6-3)13-8-10-14(11-9-13)16(18)19/h8-11,15,17-19H,4-7,12H2,1-3H3/t15-/m1/s1
InChIKeyCGCICFLJXCDIMQ-OAHLLOKOSA-N
MW343.17 g/mol
LogP2.02
Rot. Bonds11

About [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid

[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid (PubChem CID 139062429) has the molecular formula C15H27BNO5P and a molecular weight of 343.17 g/mol. Its IUPAC name is [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid
PubChem CID139062429
Molecular FormulaC15H27BNO5P
Molecular Weight343.17 g/mol
Exact Mass343.17
IUPAC Name[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid
SMILESCCCCN[C@@H](c1ccc(B(O)O)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H27BNO5P/c1-4-7-12-17-15(23(20,21-5-2)22-6-3)13-8-10-14(11-9-13)16(18)19/h8-11,15,17-19H,4-7,12H2,1-3H3/t15-/m1/s1
InChIKeyCGCICFLJXCDIMQ-OAHLLOKOSA-N
XLogP2.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine
CID 10959044
3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
CID 155522693
[phenyl-(tridecylamino)methyl]phosphonic acid
CID 134917630
[(S)-(decylamino)-phenylmethyl]phosphonic acid
CID 98130579
dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate
CID 11155076
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
CID 175171788
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid (CID 139062429) is [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid is CCCCN[C@@H](c1ccc(B(O)O)cc1)P(=O)(OCC)OCC.
What is the InChIKey of [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid?
The InChIKey is CGCICFLJXCDIMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H27BNO5P/c1-4-7-12-17-15(23(20,21-5-2)22-6-3)13-8-10-14(11-9-13)16(18)19/h8-11,15,17-19H,4-7,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid?
[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid has a molecular weight of 343.17 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid is sourced from PubChem (CID 139062429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).