4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide

C28H43N3O3Si — CID 154420233

IUPAC4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide
SMILESCCOc1cc(N(C)[C@H](CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c2ccccc2)ccc1C(N)=O
InChIInChI=1S/C28H43N3O3Si/c1-8-33-26-18-22(14-15-24(26)27(29)32)30(5)25(21-12-10-9-11-13-21)20-31-17-16-23(19-31)34-35(6,7)28(2,3)4/h9-15,18,23,25H,8,16-17,19-20H2,1-7H3,(H2,29,32)/t23-,25+/m0/s1
InChIKeyXLWHKMUQFAKALP-UKILVPOCSA-N
MW497.76 g/mol
LogP5.46
Rot. Bonds10

About 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide

4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide (PubChem CID 154420233) has the molecular formula C28H43N3O3Si and a molecular weight of 497.76 g/mol. Its IUPAC name is 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide.

Molecular Properties

Compound Name4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide
PubChem CID154420233
Molecular FormulaC28H43N3O3Si
Molecular Weight497.76 g/mol
Exact Mass497.31
IUPAC Name4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide
SMILESCCOc1cc(N(C)[C@H](CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c2ccccc2)ccc1C(N)=O
InChIInChI=1S/C28H43N3O3Si/c1-8-33-26-18-22(14-15-24(26)27(29)32)30(5)25(21-12-10-9-11-13-21)20-31-17-16-23(19-31)34-35(6,7)28(2,3)4/h9-15,18,23,25H,8,16-17,19-20H2,1-7H3,(H2,29,32)/t23-,25+/m0/s1
InChIKeyXLWHKMUQFAKALP-UKILVPOCSA-N
XLogP5.46
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
CID 20640585
tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate
CID 123230693
tert-butyl-dimethyl-pyrrolidin-3-ylsilane;3-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylpropan-1-amine
CID 67665917
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 54559728
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 131741907
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
CID 139788085
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide?
The IUPAC name of 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide (CID 154420233) is 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide.
What is the SMILES notation for 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide?
The canonical SMILES for 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide is CCOc1cc(N(C)[C@H](CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2)c2ccccc2)ccc1C(N)=O.
What is the InChIKey of 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide?
The InChIKey is XLWHKMUQFAKALP-UKILVPOCSA-N. The full InChI is InChI=1S/C28H43N3O3Si/c1-8-33-26-18-22(14-15-24(26)27(29)32)30(5)25(21-12-10-9-11-13-21)20-31-17-16-23(19-31)34-35(6,7)28(2,3)4/h9-15,18,23,25H,8,16-17,19-20H2,1-7H3,(H2,29,32)/t23-,25+/m0/s1.
What are the key properties of 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide?
4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide has a molecular weight of 497.76 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide is sourced from PubChem (CID 154420233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).