benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate

C14H20NO6P — CID 59913356

IUPACbenzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
SMILESCCC(=O)C(NC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C14H20NO6P/c1-4-12(16)13(22(18,19-2)20-3)15-14(17)21-10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3,(H,15,17)
InChIKeyIYFKAEYMELXSAS-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.70
Rot. Bonds8

About benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate

benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate (PubChem CID 59913356) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
PubChem CID59913356
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Namebenzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
SMILESCCC(=O)C(NC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C14H20NO6P/c1-4-12(16)13(22(18,19-2)20-3)15-14(17)21-10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3,(H,15,17)
InChIKeyIYFKAEYMELXSAS-UHFFFAOYSA-N
XLogP2.70
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
CID 87200286
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl N-[(R)-cyclohexyl(dimethoxyphosphoryl)methyl]carbamate
CID 102392968
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate?
The IUPAC name of benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate (CID 59913356) is benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate.
What is the SMILES notation for benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate?
The canonical SMILES for benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate is CCC(=O)C(NC(=O)OCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate?
The InChIKey is IYFKAEYMELXSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO6P/c1-4-12(16)13(22(18,19-2)20-3)15-14(17)21-10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3,(H,15,17).
What are the key properties of benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate?
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate has a molecular weight of 329.29 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate is sourced from PubChem (CID 59913356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).