tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate

C16H31NO4 — CID 106938792

IUPACtert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCCCCCO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31NO4/c1-5-16(20-12-8-6-7-11-18)9-10-17(13-16)14(19)21-15(2,3)4/h18H,5-13H2,1-4H3
InChIKeyQBMAYGCSJMWORH-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate

tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate (PubChem CID 106938792) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
PubChem CID106938792
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCCCCCO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31NO4/c1-5-16(20-12-8-6-7-11-18)9-10-17(13-16)14(19)21-15(2,3)4/h18H,5-13H2,1-4H3
InChIKeyQBMAYGCSJMWORH-UHFFFAOYSA-N
XLogP2.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
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tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
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tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
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tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
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tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
CID 106439139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate (CID 106938792) is tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate is CCC1(OCCCCCO)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate?
The InChIKey is QBMAYGCSJMWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-16(20-12-8-6-7-11-18)9-10-17(13-16)14(19)21-15(2,3)4/h18H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 106938792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).