(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

C16H31NO3Si — CID 10870721

IUPAC(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H31NO3Si/c1-7-9-14(20-21(5,6)16(2,3)4)15(19)17-11-8-10-13(17)12-18/h7,13-14,18H,1,8-12H2,2-6H3/t13-,14+/m0/s1
InChIKeyFSAWAUJNWRHVGJ-UONOGXRCSA-N
MW313.51 g/mol
LogP2.94
Rot. Bonds6

About (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 10870721) has the molecular formula C16H31NO3Si and a molecular weight of 313.51 g/mol. Its IUPAC name is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID10870721
Molecular FormulaC16H31NO3Si
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H31NO3Si/c1-7-9-14(20-21(5,6)16(2,3)4)15(19)17-11-8-10-13(17)12-18/h7,13-14,18H,1,8-12H2,2-6H3/t13-,14+/m0/s1
InChIKeyFSAWAUJNWRHVGJ-UONOGXRCSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930934
(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134931808
(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 11052616
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 102317391
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 10870721) is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is FSAWAUJNWRHVGJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H31NO3Si/c1-7-9-14(20-21(5,6)16(2,3)4)15(19)17-11-8-10-13(17)12-18/h7,13-14,18H,1,8-12H2,2-6H3/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 313.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 10870721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).