(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine

C31H56N2O2Si — CID 11027688

IUPAC(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56N2O2Si/c1-27(20-15-12-10-8-9-11-13-18-25-35-36(6,7)31(2,3)4)30(28-21-16-14-17-22-28)32-33-24-19-23-29(33)26-34-5/h14,16-17,21-22,27,29H,8-13,15,18-20,23-26H2,1-7H3/b32-30-/t27-,29-/m0/s1
InChIKeyCOGOPUBEWSQEFL-FXQFLATNSA-N
MW516.89 g/mol
LogP8.67
Rot. Bonds17

About (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine

(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine (PubChem CID 11027688) has the molecular formula C31H56N2O2Si and a molecular weight of 516.89 g/mol. Its IUPAC name is (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine.

Molecular Properties

Compound Name(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine
PubChem CID11027688
Molecular FormulaC31H56N2O2Si
Molecular Weight516.89 g/mol
Exact Mass516.41
IUPAC Name(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56N2O2Si/c1-27(20-15-12-10-8-9-11-13-18-25-35-36(6,7)31(2,3)4)30(28-21-16-14-17-22-28)32-33-24-19-23-29(33)26-34-5/h14,16-17,21-22,27,29H,8-13,15,18-20,23-26H2,1-7H3/b32-30-/t27-,29-/m0/s1
InChIKeyCOGOPUBEWSQEFL-FXQFLATNSA-N
XLogP8.67
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine?
The IUPAC name of (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine (CID 11027688) is (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine.
What is the SMILES notation for (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine?
The canonical SMILES for (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine is COC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCCCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine?
The InChIKey is COGOPUBEWSQEFL-FXQFLATNSA-N. The full InChI is InChI=1S/C31H56N2O2Si/c1-27(20-15-12-10-8-9-11-13-18-25-35-36(6,7)31(2,3)4)30(28-21-16-14-17-22-28)32-33-24-19-23-29(33)26-34-5/h14,16-17,21-22,27,29H,8-13,15,18-20,23-26H2,1-7H3/b32-30-/t27-,29-/m0/s1.
What are the key properties of (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine?
(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine has a molecular weight of 516.89 g/mol, XLogP of 8.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine is sourced from PubChem (CID 11027688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).