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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Related Compounds

methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
CID 171487774
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 171823464
tert-butyl N-(4,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 142303011
3-[methyl(3-methylbutan-2-yl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82977660
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
tert-butyl N-[(1R,3R)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 59581954
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 59143916
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-[(2E)-2-ethylidene-3-methylidenecyclopentyl]-N-methylcarbamate
CID 134341594
methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59143820
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154

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).