tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate

C16H31NO3 — CID 167566730

IUPACtert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate
SMILESCC[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h14H,5-13H2,1-4H3/t14-/m1/s1
InChIKeyFJOTWQAQPRYYJB-CQSZACIVSA-N
MW285.43 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate

tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate (PubChem CID 167566730) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate
PubChem CID167566730
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nametert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate
SMILESCC[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h14H,5-13H2,1-4H3/t14-/m1/s1
InChIKeyFJOTWQAQPRYYJB-CQSZACIVSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
CID 67953820
methyl 3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]propanoate
CID 162750696
Tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 166535265
Ethyl 3-(2-ethylpyrrolidin-1-yl)-2-methylpropanoate
CID 61715721
Tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate
CID 115888328
tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate
CID 166535604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate (CID 167566730) is tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate is CC[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate?
The InChIKey is FJOTWQAQPRYYJB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h14H,5-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate?
tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate has a molecular weight of 285.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate is sourced from PubChem (CID 167566730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).