(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one

C25H23ClNO3P — CID 102494360

IUPAC(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H]([C@](C)(NP(=O)(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C25H23ClNO3P/c1-18-17-23(30-24(18)28)25(2,19-13-15-20(26)16-14-19)27-31(29,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,23H,1-2H3,(H,27,29)/t23-,25+/m0/s1
InChIKeyHRCJQKVCARFKON-UKILVPOCSA-N
MW451.89 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one

(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one (PubChem CID 102494360) has the molecular formula C25H23ClNO3P and a molecular weight of 451.89 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
PubChem CID102494360
Molecular FormulaC25H23ClNO3P
Molecular Weight451.89 g/mol
Exact Mass451.11
IUPAC Name(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H]([C@](C)(NP(=O)(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C25H23ClNO3P/c1-18-17-23(30-24(18)28)25(2,19-13-15-20(26)16-14-19)27-31(29,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,23H,1-2H3,(H,27,29)/t23-,25+/m0/s1
InChIKeyHRCJQKVCARFKON-UKILVPOCSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.95
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

(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate
CID 102027658
(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one
CID 134948028
2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
CID 135071298
(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
CID 134998534
(2R)-2-(4-chlorophenoxy)-4-methyl-2H-furan-5-one
CID 129390380
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
1-(4-chlorophenyl)-2-diphenylphosphoryl-2-methylpropan-1-ol
CID 101093613
1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
2-(4-chlorophenyl)-2-(cyclopropylamino)propanoic acid
CID 43754458
2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one (CID 102494360) is (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one is CC1=C[C@@H]([C@](C)(NP(=O)(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one?
The InChIKey is HRCJQKVCARFKON-UKILVPOCSA-N. The full InChI is InChI=1S/C25H23ClNO3P/c1-18-17-23(30-24(18)28)25(2,19-13-15-20(26)16-14-19)27-31(29,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,23H,1-2H3,(H,27,29)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one?
(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one has a molecular weight of 451.89 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 102494360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).