N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide

C21H36N2O3Si — CID 57145839

IUPACN-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CC(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1
InChIInChI=1S/C21H36N2O3Si/c1-21(2,3)27(5,6)26-17-12-18(22-14-17)19(24)13-20(25)23(4)15-16-10-8-7-9-11-16/h7-11,17-19,22,24H,12-15H2,1-6H3/t17-,18+,19?/m1/s1
InChIKeyIWUSHYIKHSGWCH-YTYFACEESA-N
MW392.62 g/mol
LogP3.15
Rot. Bonds7

About N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide

N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide (PubChem CID 57145839) has the molecular formula C21H36N2O3Si and a molecular weight of 392.62 g/mol. Its IUPAC name is N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide
PubChem CID57145839
Molecular FormulaC21H36N2O3Si
Molecular Weight392.62 g/mol
Exact Mass392.25
IUPAC NameN-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CC(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1
InChIInChI=1S/C21H36N2O3Si/c1-21(2,3)27(5,6)26-17-12-18(22-14-17)19(24)13-20(25)23(4)15-16-10-8-7-9-11-16/h7-11,17-19,22,24H,12-15H2,1-6H3/t17-,18+,19?/m1/s1
InChIKeyIWUSHYIKHSGWCH-YTYFACEESA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide (CID 57145839) is N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide is CN(Cc1ccccc1)C(=O)CC(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1.
What is the InChIKey of N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide?
The InChIKey is IWUSHYIKHSGWCH-YTYFACEESA-N. The full InChI is InChI=1S/C21H36N2O3Si/c1-21(2,3)27(5,6)26-17-12-18(22-14-17)19(24)13-20(25)23(4)15-16-10-8-7-9-11-16/h7-11,17-19,22,24H,12-15H2,1-6H3/t17-,18+,19?/m1/s1.
What are the key properties of N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide?
N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide has a molecular weight of 392.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 57145839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).