(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

C16H29NO5Si — CID 69023417

IUPAC(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H29NO5Si/c1-7-21-14(18)9-8-12-10-13(11-17(12)15(19)20)22-23(5,6)16(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,19,20)/b9-8+/t12-,13-/m1/s1
InChIKeyCUCPYTBMHFTRBF-RYYBZQDPSA-N
MW343.50 g/mol
LogP3.25
Rot. Bonds5

About (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 69023417) has the molecular formula C16H29NO5Si and a molecular weight of 343.50 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID69023417
Molecular FormulaC16H29NO5Si
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H29NO5Si/c1-7-21-14(18)9-8-12-10-13(11-17(12)15(19)20)22-23(5,6)16(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,19,20)/b9-8+/t12-,13-/m1/s1
InChIKeyCUCPYTBMHFTRBF-RYYBZQDPSA-N
XLogP3.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69023421
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10669664
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate
CID 19918234
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
ethyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 11587717
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 69023417) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is CCOC(=O)/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CUCPYTBMHFTRBF-RYYBZQDPSA-N. The full InChI is InChI=1S/C16H29NO5Si/c1-7-21-14(18)9-8-12-10-13(11-17(12)15(19)20)22-23(5,6)16(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,19,20)/b9-8+/t12-,13-/m1/s1.
What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 343.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69023417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).