2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate

C15H25N2O6P — CID 154984320

IUPAC2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H25N2O6P/c1-17(2,3)10-12-23-24(19,20)22-11-9-16-15(18)21-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H-,16,18,19,20)
InChIKeyMFQSXCAXQRTIMK-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.12
Rot. Bonds10

About 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 154984320) has the molecular formula C15H25N2O6P and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID154984320
Molecular FormulaC15H25N2O6P
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Name2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H25N2O6P/c1-17(2,3)10-12-23-24(19,20)22-11-9-16-15(18)21-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H-,16,18,19,20)
InChIKeyMFQSXCAXQRTIMK-UHFFFAOYSA-N
XLogP1.12
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenylmethoxycarbonylaminomethyl phosphate
CID 20975300
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
methyl 2-hydroxy-3,3-diphenyl-3-[2-(phenylmethoxycarbonylamino)ethoxy]propanoate
CID 18675620
2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11181102

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 154984320) is 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MFQSXCAXQRTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O6P/c1-17(2,3)10-12-23-24(19,20)22-11-9-16-15(18)21-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H-,16,18,19,20).
What are the key properties of 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 360.35 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 154984320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).