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

C14H22NO5P — CID 12934333

IUPACbenzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate
SMILESCOP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO5P/c1-11(2)13(21(17,18-3)19-4)15-14(16)20-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,15,16)
InChIKeyHTUYFDBLSBYAGN-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.38
Rot. Bonds7

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

benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate (PubChem CID 12934333) has the molecular formula C14H22NO5P and a molecular weight of 315.31 g/mol. Its IUPAC name is benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate
PubChem CID12934333
Molecular FormulaC14H22NO5P
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Namebenzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate
SMILESCOP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO5P/c1-11(2)13(21(17,18-3)19-4)15-14(16)20-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,15,16)
InChIKeyHTUYFDBLSBYAGN-UHFFFAOYSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.38
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-dimethoxyphosphoryl-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate (CID 12934333) is benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate is COP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate?
The InChIKey is HTUYFDBLSBYAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO5P/c1-11(2)13(21(17,18-3)19-4)15-14(16)20-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,15,16).
What are the key properties of benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate?
benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate has a molecular weight of 315.31 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate is sourced from PubChem (CID 12934333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).