(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol

C15H25BrN2O4Si — CID 168863395

IUPAC(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CO)Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25BrN2O4Si/c1-15(2,3)23(4,5)22-10-11(9-19)17-14-12(16)7-6-8-13(14)18(20)21/h6-8,11,17,19H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyPFDNFLCATSSHNR-NSHDSACASA-N
MW405.37 g/mol
LogP4.15
Rot. Bonds7

About (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol

(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol (PubChem CID 168863395) has the molecular formula C15H25BrN2O4Si and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
PubChem CID168863395
Molecular FormulaC15H25BrN2O4Si
Molecular Weight405.37 g/mol
Exact Mass404.08
IUPAC Name(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CO)Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25BrN2O4Si/c1-15(2,3)23(4,5)22-10-11(9-19)17-14-12(16)7-6-8-13(14)18(20)21/h6-8,11,17,19H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyPFDNFLCATSSHNR-NSHDSACASA-N
XLogP4.15
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
CID 69192302
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroaniline
CID 59232424
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
CID 175520966
[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]carbamic acid
CID 22607409
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane
CID 163437654
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate
CID 140809704
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 102047336
N-[(2S)-1-butoxy-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methoxy-3-nitropyridin-2-amine
CID 71286463
2-(2-bromophenyl)propoxy-tert-butyl-dimethylsilane
CID 174100478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The IUPAC name of (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol (CID 168863395) is (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol.
What is the SMILES notation for (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The canonical SMILES for (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol is CC(C)(C)[Si](C)(C)OC[C@H](CO)Nc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The InChIKey is PFDNFLCATSSHNR-NSHDSACASA-N. The full InChI is InChI=1S/C15H25BrN2O4Si/c1-15(2,3)23(4,5)22-10-11(9-19)17-14-12(16)7-6-8-13(14)18(20)21/h6-8,11,17,19H,9-10H2,1-5H3/t11-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol has a molecular weight of 405.37 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol is sourced from PubChem (CID 168863395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).