tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate

C16H24NO4P — CID 171487776

IUPACtert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(P(C)(C)=O)ccc21
InChIInChI=1S/C16H24NO4P/c1-16(2,3)21-15(18)17(4)13-10-20-14-9-11(22(5,6)19)7-8-12(13)14/h7-9,13H,10H2,1-6H3/t13-/m1/s1
InChIKeyFLHOBMSUIODVEF-CYBMUJFWSA-N
MW325.35 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate (PubChem CID 171487776) has the molecular formula C16H24NO4P and a molecular weight of 325.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
PubChem CID171487776
Molecular FormulaC16H24NO4P
Molecular Weight325.35 g/mol
Exact Mass325.14
IUPAC Nametert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(P(C)(C)=O)ccc21
InChIInChI=1S/C16H24NO4P/c1-16(2,3)21-15(18)17(4)13-10-20-14-9-11(22(5,6)19)7-8-12(13)14/h7-9,13H,10H2,1-6H3/t13-/m1/s1
InChIKeyFLHOBMSUIODVEF-CYBMUJFWSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate (CID 171487776) is tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(P(C)(C)=O)ccc21.
What is the InChIKey of tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The InChIKey is FLHOBMSUIODVEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24NO4P/c1-16(2,3)21-15(18)17(4)13-10-20-14-9-11(22(5,6)19)7-8-12(13)14/h7-9,13H,10H2,1-6H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate has a molecular weight of 325.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate is sourced from PubChem (CID 171487776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).