tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate

C20H34NO5P — CID 123627272

IUPACtert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate
SMILESCCOP(=O)(OCC)C(CC)(CC)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H34NO5P/c1-8-20(9-2,27(23,24-10-3)25-11-4)16-12-14-17(15-13-16)21-18(22)26-19(5,6)7/h12-15H,8-11H2,1-7H3,(H,21,22)
InChIKeyDCCFPVIXMLBORR-UHFFFAOYSA-N
MW399.47 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate

tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate (PubChem CID 123627272) has the molecular formula C20H34NO5P and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate
PubChem CID123627272
Molecular FormulaC20H34NO5P
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate
SMILESCCOP(=O)(OCC)C(CC)(CC)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H34NO5P/c1-8-20(9-2,27(23,24-10-3)25-11-4)16-12-14-17(15-13-16)21-18(22)26-19(5,6)7/h12-15H,8-11H2,1-7H3,(H,21,22)
InChIKeyDCCFPVIXMLBORR-UHFFFAOYSA-N
XLogP6.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 56.32
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate (CID 123627272) is tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate is CCOP(=O)(OCC)C(CC)(CC)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate?
The InChIKey is DCCFPVIXMLBORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO5P/c1-8-20(9-2,27(23,24-10-3)25-11-4)16-12-14-17(15-13-16)21-18(22)26-19(5,6)7/h12-15H,8-11H2,1-7H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate?
tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate is sourced from PubChem (CID 123627272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).