N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide

C20H32N2O3Si — CID 90061343

IUPACN-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H](C=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O3Si/c1-15(24)21-17-13-22(12-16-10-8-7-9-11-16)18(14-23)19(17)25-26(5,6)20(2,3)4/h7-11,14,17-19H,12-13H2,1-6H3,(H,21,24)/t17-,18-,19+/m0/s1
InChIKeyHUXQHBNDMFPQDU-GBESFXJTSA-N
MW376.57 g/mol
LogP2.96
Rot. Bonds6

About N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide

N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide (PubChem CID 90061343) has the molecular formula C20H32N2O3Si and a molecular weight of 376.57 g/mol. Its IUPAC name is N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
PubChem CID90061343
Molecular FormulaC20H32N2O3Si
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H](C=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O3Si/c1-15(24)21-17-13-22(12-16-10-8-7-9-11-16)18(14-23)19(17)25-26(5,6)20(2,3)4/h7-11,14,17-19H,12-13H2,1-6H3,(H,21,24)/t17-,18-,19+/m0/s1
InChIKeyHUXQHBNDMFPQDU-GBESFXJTSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide (CID 90061343) is N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H](C=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide?
The InChIKey is HUXQHBNDMFPQDU-GBESFXJTSA-N. The full InChI is InChI=1S/C20H32N2O3Si/c1-15(24)21-17-13-22(12-16-10-8-7-9-11-16)18(14-23)19(17)25-26(5,6)20(2,3)4/h7-11,14,17-19H,12-13H2,1-6H3,(H,21,24)/t17-,18-,19+/m0/s1.
What are the key properties of N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide?
N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide has a molecular weight of 376.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 90061343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).