[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C12H26BN2O9P — CID 163427030

IUPAC[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(CO)OC(=O)NC/C=C/B(O)O
InChIInChI=1S/C12H26BN2O9P/c1-15(2,3)7-8-22-25(20,21)23-10-11(9-16)24-12(17)14-6-4-5-13(18)19/h4-5,11,16,18-19H,6-10H2,1-3H3,(H-,14,17,20,21)/b5-4+
InChIKeyHVQJYMXUGFEVMD-SNAWJCMRSA-N
MW384.13 g/mol
LogP-2.15
Rot. Bonds12

About [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 163427030) has the molecular formula C12H26BN2O9P and a molecular weight of 384.13 g/mol. Its IUPAC name is [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID163427030
Molecular FormulaC12H26BN2O9P
Molecular Weight384.13 g/mol
Exact Mass384.15
IUPAC Name[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(CO)OC(=O)NC/C=C/B(O)O
InChIInChI=1S/C12H26BN2O9P/c1-15(2,3)7-8-22-25(20,21)23-10-11(9-16)24-12(17)14-6-4-5-13(18)19/h4-5,11,16,18-19H,6-10H2,1-3H3,(H-,14,17,20,21)/b5-4+
InChIKeyHVQJYMXUGFEVMD-SNAWJCMRSA-N
XLogP-2.15
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 121232640
[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776859
[3-hydroxy-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 167996238
[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175703794
[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 87338155
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 163427030) is [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(CO)OC(=O)NC/C=C/B(O)O.
What is the InChIKey of [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HVQJYMXUGFEVMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H26BN2O9P/c1-15(2,3)7-8-22-25(20,21)23-10-11(9-16)24-12(17)14-6-4-5-13(18)19/h4-5,11,16,18-19H,6-10H2,1-3H3,(H-,14,17,20,21)/b5-4+.
What are the key properties of [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 384.13 g/mol, XLogP of -2.15, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-3-boronoprop-2-enyl]carbamoyloxy]-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 163427030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).