benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate

C16H26NO5P — CID 12934334

IUPACbenzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H26NO5P/c1-5-21-23(19,22-6-2)15(13(3)4)17-16(18)20-12-14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3,(H,17,18)
InChIKeySWTIVZXOLKAIFF-UHFFFAOYSA-N
MW343.36 g/mol
LogP4.16
Rot. Bonds9

About benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate

benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate (PubChem CID 12934334) has the molecular formula C16H26NO5P and a molecular weight of 343.36 g/mol. Its IUPAC name is benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate
PubChem CID12934334
Molecular FormulaC16H26NO5P
Molecular Weight343.36 g/mol
Exact Mass343.15
IUPAC Namebenzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H26NO5P/c1-5-21-23(19,22-6-2)15(13(3)4)17-16(18)20-12-14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3,(H,17,18)
InChIKeySWTIVZXOLKAIFF-UHFFFAOYSA-N
XLogP4.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate (CID 12934334) is benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate is CCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate?
The InChIKey is SWTIVZXOLKAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO5P/c1-5-21-23(19,22-6-2)15(13(3)4)17-16(18)20-12-14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3,(H,17,18).
What are the key properties of benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate?
benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate has a molecular weight of 343.36 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-diethoxyphosphoryl-2-methylpropyl)carbamate is sourced from PubChem (CID 12934334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).