benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate

C19H23N2O7P — CID 101262306

IUPACbenzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O7P/c1-3-27-29(25,28-4-2)18(16-10-12-17(13-11-16)21(23)24)20-19(22)26-14-15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyNVSZGKASFJQQGZ-GOSISDBHSA-N
MW422.37 g/mol
LogP4.79
Rot. Bonds10

About benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate

benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate (PubChem CID 101262306) has the molecular formula C19H23N2O7P and a molecular weight of 422.37 g/mol. Its IUPAC name is benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
PubChem CID101262306
Molecular FormulaC19H23N2O7P
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Namebenzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O7P/c1-3-27-29(25,28-4-2)18(16-10-12-17(13-11-16)21(23)24)20-19(22)26-14-15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyNVSZGKASFJQQGZ-GOSISDBHSA-N
XLogP4.79
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
CID 23420187
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
CID 155527418
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate (CID 101262306) is benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate is CCOP(=O)(OCC)[C@@H](NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate?
The InChIKey is NVSZGKASFJQQGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N2O7P/c1-3-27-29(25,28-4-2)18(16-10-12-17(13-11-16)21(23)24)20-19(22)26-14-15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,20,22)/t18-/m1/s1.
What are the key properties of benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate?
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate has a molecular weight of 422.37 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 101262306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).