(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

C31H42N2O2Si — CID 11432068

IUPAC(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
SMILESCOc1ccc(N2C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1
InChIKeyWLSKMWONHBONFK-BVKSZRQYSA-N
MW502.78 g/mol
LogP6.98
Rot. Bonds11

About (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (PubChem CID 11432068) has the molecular formula C31H42N2O2Si and a molecular weight of 502.78 g/mol. Its IUPAC name is (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
PubChem CID11432068
Molecular FormulaC31H42N2O2Si
Molecular Weight502.78 g/mol
Exact Mass502.30
IUPAC Name(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
SMILESCOc1ccc(N2C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1
InChIKeyWLSKMWONHBONFK-BVKSZRQYSA-N
XLogP6.98
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The IUPAC name of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (CID 11432068) is (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.
What is the SMILES notation for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The canonical SMILES for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is COc1ccc(N2C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The InChIKey is WLSKMWONHBONFK-BVKSZRQYSA-N. The full InChI is InChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1.
What are the key properties of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine has a molecular weight of 502.78 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is sourced from PubChem (CID 11432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).