tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate

C12H23NO3 — CID 115643028

IUPACtert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)5-7-13-6-4-10(8-13)9-14/h10,14H,4-9H2,1-3H3
InChIKeyJUMGSDOWQFNKQM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds4

About tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate

tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (PubChem CID 115643028) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
PubChem CID115643028
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)5-7-13-6-4-10(8-13)9-14/h10,14H,4-9H2,1-3H3
InChIKeyJUMGSDOWQFNKQM-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (CID 115643028) is tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC(CO)C1.
What is the InChIKey of tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The InChIKey is JUMGSDOWQFNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)5-7-13-6-4-10(8-13)9-14/h10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 115643028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).