N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline

C17H17BrCl2NO3P — CID 40640755

IUPACN-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline
SMILESC[C@H]1CCO[P@@](=O)([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1
InChIInChI=1S/C17H17BrCl2NO3P/c1-11-6-7-23-25(22,24-11)17(12-2-4-13(18)5-3-12)21-16-9-14(19)8-15(20)10-16/h2-5,8-11,17,21H,6-7H2,1H3/t11-,17+,25-/m0/s1
InChIKeyFHLHPLJVGYWYMP-FVXWZUAVSA-N
MW465.11 g/mol
LogP6.89
Rot. Bonds4

About N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline

N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline (PubChem CID 40640755) has the molecular formula C17H17BrCl2NO3P and a molecular weight of 465.11 g/mol. Its IUPAC name is N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline.

Molecular Properties

Compound NameN-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline
PubChem CID40640755
Molecular FormulaC17H17BrCl2NO3P
Molecular Weight465.11 g/mol
Exact Mass462.95
IUPAC NameN-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline
SMILESC[C@H]1CCO[P@@](=O)([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1
InChIInChI=1S/C17H17BrCl2NO3P/c1-11-6-7-23-25(22,24-11)17(12-2-4-13(18)5-3-12)21-16-9-14(19)8-15(20)10-16/h2-5,8-11,17,21H,6-7H2,1H3/t11-,17+,25-/m0/s1
InChIKeyFHLHPLJVGYWYMP-FVXWZUAVSA-N
XLogP6.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.11
LogP ≤ 56.89
H-Bond Donors ≤ 51
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 N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline?
The IUPAC name of N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline (CID 40640755) is N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline.
What is the SMILES notation for N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline?
The canonical SMILES for N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline is C[C@H]1CCO[P@@](=O)([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1.
What is the InChIKey of N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline?
The InChIKey is FHLHPLJVGYWYMP-FVXWZUAVSA-N. The full InChI is InChI=1S/C17H17BrCl2NO3P/c1-11-6-7-23-25(22,24-11)17(12-2-4-13(18)5-3-12)21-16-9-14(19)8-15(20)10-16/h2-5,8-11,17,21H,6-7H2,1H3/t11-,17+,25-/m0/s1.
What are the key properties of N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline?
N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline has a molecular weight of 465.11 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-bromophenyl)-[(2S,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]-3,5-dichloroaniline is sourced from PubChem (CID 40640755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).