propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate

C12H18NO6P — CID 176979366

IUPACpropyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate
SMILESCCCOC(=O)N(C)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C12H18NO6P/c1-3-8-18-12(14)13(2)9-10-4-6-11(7-5-10)19-20(15,16)17/h4-7H,3,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyYLXNJDXQVWHMSO-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.14
Rot. Bonds6

About propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate

propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate (PubChem CID 176979366) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namepropyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate
PubChem CID176979366
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Namepropyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate
SMILESCCCOC(=O)N(C)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C12H18NO6P/c1-3-8-18-12(14)13(2)9-10-4-6-11(7-5-10)19-20(15,16)17/h4-7H,3,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyYLXNJDXQVWHMSO-UHFFFAOYSA-N
XLogP2.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
methyl N-methyl-N-[(4-propylphenyl)methyl]carbamate
CID 115190601
2-hydroxyethyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 79345773
(4-but-2-enylphenyl) dihydrogen phosphate
CID 154126287
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 119266470
ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate
CID 177122504
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid
CID 174870943
(2R)-2-amino-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119266766
phenyl N-[(4-carbamoylphenyl)methyl]-N-methylcarbamate
CID 60734083

Frequently Asked Questions

What is the IUPAC name of propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate?
The IUPAC name of propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate (CID 176979366) is propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate.
What is the SMILES notation for propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate?
The canonical SMILES for propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate is CCCOC(=O)N(C)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate?
The InChIKey is YLXNJDXQVWHMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO6P/c1-3-8-18-12(14)13(2)9-10-4-6-11(7-5-10)19-20(15,16)17/h4-7H,3,8-9H2,1-2H3,(H2,15,16,17).
What are the key properties of propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate?
propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate has a molecular weight of 303.25 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate is sourced from PubChem (CID 176979366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).