tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate

C14H27NO3 — CID 166535265

IUPACtert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCCCN1CCCC1
InChIInChI=1S/C14H27NO3/c1-14(2,3)18-13(16)7-12-17-11-6-10-15-8-4-5-9-15/h4-12H2,1-3H3
InChIKeyQLKHBQPBBMBCAM-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.22
Rot. Bonds7

About tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate

tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate (PubChem CID 166535265) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
PubChem CID166535265
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCCCN1CCCC1
InChIInChI=1S/C14H27NO3/c1-14(2,3)18-13(16)7-12-17-11-6-10-15-8-4-5-9-15/h4-12H2,1-3H3
InChIKeyQLKHBQPBBMBCAM-UHFFFAOYSA-N
XLogP2.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate?
The IUPAC name of tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate (CID 166535265) is tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate?
The canonical SMILES for tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate is CC(C)(C)OC(=O)CCOCCCN1CCCC1.
What is the InChIKey of tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate?
The InChIKey is QLKHBQPBBMBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-14(2,3)18-13(16)7-12-17-11-6-10-15-8-4-5-9-15/h4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate?
tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate has a molecular weight of 257.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate is sourced from PubChem (CID 166535265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).