benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate

C18H22NO5P — CID 172774229

IUPACbenzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
SMILESCOP(=O)(OC)C(NC(=O)OCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H22NO5P/c1-14-8-7-11-16(12-14)17(25(21,22-2)23-3)19-18(20)24-13-15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,19,20)
InChIKeyNJCIWQWDGZFACM-UHFFFAOYSA-N
MW363.35 g/mol
LogP4.41
Rot. Bonds7

About benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate

benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate (PubChem CID 172774229) has the molecular formula C18H22NO5P and a molecular weight of 363.35 g/mol. Its IUPAC name is benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
PubChem CID172774229
Molecular FormulaC18H22NO5P
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Namebenzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
SMILESCOP(=O)(OC)C(NC(=O)OCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H22NO5P/c1-14-8-7-11-16(12-14)17(25(21,22-2)23-3)19-18(20)24-13-15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,19,20)
InChIKeyNJCIWQWDGZFACM-UHFFFAOYSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967

Frequently Asked Questions

What is the IUPAC name of benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate (CID 172774229) is benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate is COP(=O)(OC)C(NC(=O)OCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate?
The InChIKey is NJCIWQWDGZFACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO5P/c1-14-8-7-11-16(12-14)17(25(21,22-2)23-3)19-18(20)24-13-15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,19,20).
What are the key properties of benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate?
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate has a molecular weight of 363.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 172774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).