N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide

C17H27BrNO5P — CID 11154810

IUPACN-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](NC(C)=O)[C@H](Br)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C17H27BrNO5P/c1-11(2)23-25(21,24-12(3)4)17(18)16(19-13(5)20)14-7-9-15(22-6)10-8-14/h7-12,16-17H,1-6H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyPNJATQJEHATTOU-IAGOWNOFSA-N
MW436.28 g/mol
LogP4.64
Rot. Bonds9

About N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide

N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 11154810) has the molecular formula C17H27BrNO5P and a molecular weight of 436.28 g/mol. Its IUPAC name is N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID11154810
Molecular FormulaC17H27BrNO5P
Molecular Weight436.28 g/mol
Exact Mass435.08
IUPAC NameN-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](NC(C)=O)[C@H](Br)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C17H27BrNO5P/c1-11(2)23-25(21,24-12(3)4)17(18)16(19-13(5)20)14-7-9-15(22-6)10-8-14/h7-12,16-17H,1-6H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyPNJATQJEHATTOU-IAGOWNOFSA-N
XLogP4.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
(1R,2S)-1-di(propan-2-yloxy)phosphoryl-2-(4-methoxyphenyl)ethane-1,2-diol
CID 101193123
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
CID 101452186
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
4-acetamido-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 22107827
N-[(4-hydroxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 3801110
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 23844023
N-[(S)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878876
N-[1-dimethoxyphosphoryl-2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 135086403

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide (CID 11154810) is N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](NC(C)=O)[C@H](Br)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is PNJATQJEHATTOU-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H27BrNO5P/c1-11(2)23-25(21,24-12(3)4)17(18)16(19-13(5)20)14-7-9-15(22-6)10-8-14/h7-12,16-17H,1-6H3,(H,19,20)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide?
N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 436.28 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 11154810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).