tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

C22H41NO7 — CID 160924323

IUPACtert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](OCCOCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO7/c1-5-18-16-19(17-23(18)21(24)30-22(2,3)4)27-14-12-25-10-11-26-13-15-29-20-8-6-7-9-28-20/h18-20H,5-17H2,1-4H3/t18-,19-,20?/m1/s1
InChIKeySSLFUNINQHVNJG-LEAGNCFPSA-N
MW431.57 g/mol
LogP3.37
Rot. Bonds12

About tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 160924323) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID160924323
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Nametert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](OCCOCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO7/c1-5-18-16-19(17-23(18)21(24)30-22(2,3)4)27-14-12-25-10-11-26-13-15-29-20-8-6-7-9-28-20/h18-20H,5-17H2,1-4H3/t18-,19-,20?/m1/s1
InChIKeySSLFUNINQHVNJG-LEAGNCFPSA-N
XLogP3.37
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117032
Tert-butyl 2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117031
tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303281
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
Tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753488
tert-butyl (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 134321280
tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 139309139
tert-butyl (2S,4S)-4-(oxan-2-yloxy)-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140213769
tert-butyl (2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]pyrrolidine-1-carboxylate
CID 135010164
tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
CID 42643223
tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303301
tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 160924323) is tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC[C@@H]1C[C@@H](OCCOCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is SSLFUNINQHVNJG-LEAGNCFPSA-N. The full InChI is InChI=1S/C22H41NO7/c1-5-18-16-19(17-23(18)21(24)30-22(2,3)4)27-14-12-25-10-11-26-13-15-29-20-8-6-7-9-28-20/h18-20H,5-17H2,1-4H3/t18-,19-,20?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160924323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).