(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine

C26H40N2O2Si — CID 54559728

IUPAC(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine
SMILESCN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H40N2O2Si/c1-26(2,3)31(5,6)30-24-15-16-28(18-24)19-25(27-4)22-13-10-14-23(17-22)29-20-21-11-8-7-9-12-21/h7-14,17,24-25,27H,15-16,18-20H2,1-6H3/t24-,25+/m0/s1
InChIKeyZPRKXYGQUXXSJA-LOSJGSFVSA-N
MW440.70 g/mol
LogP5.62
Rot. Bonds9

About (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine

(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine (PubChem CID 54559728) has the molecular formula C26H40N2O2Si and a molecular weight of 440.70 g/mol. Its IUPAC name is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine
PubChem CID54559728
Molecular FormulaC26H40N2O2Si
Molecular Weight440.70 g/mol
Exact Mass440.29
IUPAC Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine
SMILESCN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H40N2O2Si/c1-26(2,3)31(5,6)30-24-15-16-28(18-24)19-25(27-4)22-13-10-14-23(17-22)29-20-21-11-8-7-9-12-21/h7-14,17,24-25,27H,15-16,18-20H2,1-6H3/t24-,25+/m0/s1
InChIKeyZPRKXYGQUXXSJA-LOSJGSFVSA-N
XLogP5.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-methoxypyrrolidin-1-yl]-N-methyl-1-phenylethanamine
CID 135374431
2-(3-methoxypyrrolidin-1-yl)-N-methyl-1-naphthalen-2-ylethanamine
CID 103532164
1-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704509
tert-butyl-dimethyl-pyrrolidin-3-ylsilane;3-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylpropan-1-amine
CID 67665917
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
2-(3-methoxypiperidin-1-yl)-N-methyl-1-phenylethanamine
CID 102965612
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide
CID 154420233
N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 70298692
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 131741907
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
N,N-dimethyl-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-amine
CID 63164036

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine?
The IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine (CID 54559728) is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine?
The canonical SMILES for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine is CN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine?
The InChIKey is ZPRKXYGQUXXSJA-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H40N2O2Si/c1-26(2,3)31(5,6)30-24-15-16-28(18-24)19-25(27-4)22-13-10-14-23(17-22)29-20-21-11-8-7-9-12-21/h7-14,17,24-25,27H,15-16,18-20H2,1-6H3/t24-,25+/m0/s1.
What are the key properties of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine?
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine has a molecular weight of 440.70 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine is sourced from PubChem (CID 54559728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).