(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol

C36H34N2O4 — CID 102357270

IUPAC(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
SMILESCN(Cc1ccccc1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H34N2O4/c1-37(26-28-14-6-2-7-15-28)34(35(39)29-22-24-33(25-23-29)38(40)41)27-42-36(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,34-35,39H,26-27H2,1H3/t34-,35-/m0/s1
InChIKeyPJNWXYWBCYQPAI-PXLJZGITSA-N
MW558.68 g/mol
LogP7.14
Rot. Bonds12

About (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol

(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol (PubChem CID 102357270) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
PubChem CID102357270
Molecular FormulaC36H34N2O4
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Name(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
SMILESCN(Cc1ccccc1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H34N2O4/c1-37(26-28-14-6-2-7-15-28)34(35(39)29-22-24-33(25-23-29)38(40)41)27-42-36(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,34-35,39H,26-27H2,1H3/t34-,35-/m0/s1
InChIKeyPJNWXYWBCYQPAI-PXLJZGITSA-N
XLogP7.14
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4s,5s)-3-Benzyl-4-hydroxymethyl-5-(4-nitrophenyl)oxazolidine
CID 15367190
(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol
CID 46192000
(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 135061844
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane
CID 10841053
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
(1R,2R)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11369942
2-(4-Benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol
CID 22449929
(R)-2-(Benzyl(2-(benzyloxy)ethyl)amino)-1-(3-nitrophenyl)ethanol
CID 59370738
(2S)-2-(4-nitrophenyl)-4-[(1R)-1-phenylethyl]morpholine
CID 67352073
(2R)-2-(4-Nitrophenyl)-4-[(1R)-1-phenylethyl]morpholine
CID 67352497
(2S)-2-(4-Nitrophenyl)-4-[(1S)-1-phenylethyl]morpholine
CID 67353119
(2R)-2-(4-Nitrophenyl)-4-[(1S)-1-phenylethyl]morpholine
CID 67353265

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol?
The IUPAC name of (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol (CID 102357270) is (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol.
What is the SMILES notation for (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol?
The canonical SMILES for (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol is CN(Cc1ccccc1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol?
The InChIKey is PJNWXYWBCYQPAI-PXLJZGITSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-37(26-28-14-6-2-7-15-28)34(35(39)29-22-24-33(25-23-29)38(40)41)27-42-36(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,34-35,39H,26-27H2,1H3/t34-,35-/m0/s1.
What are the key properties of (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol?
(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol has a molecular weight of 558.68 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol is sourced from PubChem (CID 102357270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).