(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one

C21H40N2O3Si — CID 71150370

IUPAC(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one
SMILESCCC/C(=C\CN)C(C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=O
InChIInChI=1S/C21H40N2O3Si/c1-9-10-17(11-12-22)15(2)20(25)23-14-18(13-19(23)16(3)24)26-27(7,8)21(4,5)6/h11,15,18-19H,9-10,12-14,22H2,1-8H3/b17-11+/t15?,18-,19+/m1/s1
InChIKeyTZYFUQNKYDJYPX-VAYUZYABSA-N
MW396.65 g/mol
LogP3.89
Rot. Bonds8

About (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one

(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one (PubChem CID 71150370) has the molecular formula C21H40N2O3Si and a molecular weight of 396.65 g/mol. Its IUPAC name is (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one.

Molecular Properties

Compound Name(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one
PubChem CID71150370
Molecular FormulaC21H40N2O3Si
Molecular Weight396.65 g/mol
Exact Mass396.28
IUPAC Name(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one
SMILESCCC/C(=C\CN)C(C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=O
InChIInChI=1S/C21H40N2O3Si/c1-9-10-17(11-12-22)15(2)20(25)23-14-18(13-19(23)16(3)24)26-27(7,8)21(4,5)6/h11,15,18-19H,9-10,12-14,22H2,1-8H3/b17-11+/t15?,18-,19+/m1/s1
InChIKeyTZYFUQNKYDJYPX-VAYUZYABSA-N
XLogP3.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10025777
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-4-hydroxybut-2-en-2-yl]pyrrolidine-1-carboxylate
CID 67809336
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69023421
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 69023417
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 85290251
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 67749947
butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate
CID 67885541
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
tert-butyl (2S,4R)-2-[(1S)-3-amino-1-hydroxypropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 10690844

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one?
The IUPAC name of (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one (CID 71150370) is (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one.
What is the SMILES notation for (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one?
The canonical SMILES for (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one is CCC/C(=C\CN)C(C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=O.
What is the InChIKey of (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one?
The InChIKey is TZYFUQNKYDJYPX-VAYUZYABSA-N. The full InChI is InChI=1S/C21H40N2O3Si/c1-9-10-17(11-12-22)15(2)20(25)23-14-18(13-19(23)16(3)24)26-27(7,8)21(4,5)6/h11,15,18-19H,9-10,12-14,22H2,1-8H3/b17-11+/t15?,18-,19+/m1/s1.
What are the key properties of (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one?
(3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one has a molecular weight of 396.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(2S,4R)-2-acetyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-(2-aminoethylidene)-2-methylhexan-1-one is sourced from PubChem (CID 71150370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).