tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate

C22H44N2O6Si — CID 173291267

IUPACtert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)NCC(O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O6Si/c1-10-11-12-28-18(26)23-14-17(25)22(30-31(8)9)13-16(20(2,3)4)15-24(22)19(27)29-21(5,6)7/h16-17,25,31H,10-15H2,1-9H3,(H,23,26)/t16-,17?,22-/m0/s1
InChIKeyMTMFHWNMTPHLHV-ZHDKVYCTSA-N
MW460.69 g/mol
LogP3.87
Rot. Bonds8

About tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate (PubChem CID 173291267) has the molecular formula C22H44N2O6Si and a molecular weight of 460.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
PubChem CID173291267
Molecular FormulaC22H44N2O6Si
Molecular Weight460.69 g/mol
Exact Mass460.30
IUPAC Nametert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)NCC(O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O6Si/c1-10-11-12-28-18(26)23-14-17(25)22(30-31(8)9)13-16(20(2,3)4)15-24(22)19(27)29-21(5,6)7/h16-17,25,31H,10-15H2,1-9H3,(H,23,26)/t16-,17?,22-/m0/s1
InChIKeyMTMFHWNMTPHLHV-ZHDKVYCTSA-N
XLogP3.87
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-tert-butyl-2-[(1S)-1,3-dihydroxypropyl]-2-dimethylsilyloxypyrrolidine-1-carboxylate
CID 173291233
tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
CID 173291262
tert-butyl (2S,4R)-2-(aminomethyl)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
CID 173254372
tert-butyl 4-tert-butyl-2-dimethylsilyloxy-2-formylpyrrolidine-1-carboxylate
CID 173210248
tert-butyl 4-tert-butyl-2-dimethylsilyloxy-2-ethenylpyrrolidine-1-carboxylate
CID 173324867
CID 173291484
CID 173291484
tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 173279486
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
tert-butyl N-[2-(azetidin-3-ylamino)hexyl]carbamate
CID 107256567
prop-2-enyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(E)-3-fluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 173348366

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate (CID 173291267) is tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate is CCCCOC(=O)NCC(O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate?
The InChIKey is MTMFHWNMTPHLHV-ZHDKVYCTSA-N. The full InChI is InChI=1S/C22H44N2O6Si/c1-10-11-12-28-18(26)23-14-17(25)22(30-31(8)9)13-16(20(2,3)4)15-24(22)19(27)29-21(5,6)7/h16-17,25,31H,10-15H2,1-9H3,(H,23,26)/t16-,17?,22-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate has a molecular weight of 460.69 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[2-(butoxycarbonylamino)-1-hydroxyethyl]-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 173291267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).