tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate

C13H25NO4 — CID 165494931

IUPACtert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
SMILESCCCOC1(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-5-8-17-13(10-15)6-7-14(9-13)11(16)18-12(2,3)4/h15H,5-10H2,1-4H3
InChIKeyZIQWUQICSUTWKN-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate (PubChem CID 165494931) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
PubChem CID165494931
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
SMILESCCCOC1(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-5-8-17-13(10-15)6-7-14(9-13)11(16)18-12(2,3)4/h15H,5-10H2,1-4H3
InChIKeyZIQWUQICSUTWKN-UHFFFAOYSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 4-formyl-4-propoxypiperidine-1-carboxylate
CID 165494987
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
2-[3-aminooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 165448168
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate (CID 165494931) is tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate is CCCOC1(CO)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate?
The InChIKey is ZIQWUQICSUTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-8-17-13(10-15)6-7-14(9-13)11(16)18-12(2,3)4/h15H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 165494931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).