(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate

C22H26NO3P — CID 139092992

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[P+](c2ccccc2)(c2ccccc2)C=C1[O-]
InChIInChI=1S/C22H26NO3P/c1-22(2,3)26-21(25)23-19-14-15-27(16-20(19)24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H-,23,24,25)/t19-/m0/s1
InChIKeyIWAWJKKTSXXBJG-IBGZPJMESA-N
MW383.43 g/mol
LogP3.15
Rot. Bonds3

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate (PubChem CID 139092992) has the molecular formula C22H26NO3P and a molecular weight of 383.43 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
PubChem CID139092992
Molecular FormulaC22H26NO3P
Molecular Weight383.43 g/mol
Exact Mass383.17
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[P+](c2ccccc2)(c2ccccc2)C=C1[O-]
InChIInChI=1S/C22H26NO3P/c1-22(2,3)26-21(25)23-19-14-15-27(16-20(19)24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H-,23,24,25)/t19-/m0/s1
InChIKeyIWAWJKKTSXXBJG-IBGZPJMESA-N
XLogP3.15
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 162415527
tert-butyl N-[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]carbamate
CID 10738865
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]carbamate
CID 15145877
methyl (2R)-3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23630943
Methyl 3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74072994
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]carbamate
CID 101777677
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102510579
tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate
CID 132566679
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134864742
tert-butyl N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 155936049
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 164679045
t-Butyl {3-[(triphenylphosphoranylidene)amino]-propyl}carbamate
CID 169502567

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate (CID 139092992) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate is CC(C)(C)OC(=O)N[C@H]1CC[P+](c2ccccc2)(c2ccccc2)C=C1[O-].
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate?
The InChIKey is IWAWJKKTSXXBJG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26NO3P/c1-22(2,3)26-21(25)23-19-14-15-27(16-20(19)24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H-,23,24,25)/t19-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate has a molecular weight of 383.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate is sourced from PubChem (CID 139092992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).