tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C27H46N2O5Si — CID 10791708

IUPACtert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(NCc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H46N2O5Si/c1-10-32-24(30)17-22(28-18-20-14-12-11-13-15-20)23-16-21(34-35(8,9)27(5,6)7)19-29(23)25(31)33-26(2,3)4/h11-15,21-23,28H,10,16-19H2,1-9H3/t21-,22?,23+/m1/s1
InChIKeyJTBHOKWKVPXHLU-CTDXOEGXSA-N
MW506.76 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 10791708) has the molecular formula C27H46N2O5Si and a molecular weight of 506.76 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID10791708
Molecular FormulaC27H46N2O5Si
Molecular Weight506.76 g/mol
Exact Mass506.32
IUPAC Nametert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(NCc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H46N2O5Si/c1-10-32-24(30)17-22(28-18-20-14-12-11-13-15-20)23-16-21(34-35(8,9)27(5,6)7)19-29(23)25(31)33-26(2,3)4/h11-15,21-23,28H,10,16-19H2,1-9H3/t21-,22?,23+/m1/s1
InChIKeyJTBHOKWKVPXHLU-CTDXOEGXSA-N
XLogP5.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 10791708) is tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CCOC(=O)CC(NCc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is JTBHOKWKVPXHLU-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H46N2O5Si/c1-10-32-24(30)17-22(28-18-20-14-12-11-13-15-20)23-16-21(34-35(8,9)27(5,6)7)19-29(23)25(31)33-26(2,3)4/h11-15,21-23,28H,10,16-19H2,1-9H3/t21-,22?,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 506.76 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[1-(benzylamino)-3-ethoxy-3-oxopropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10791708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).