methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate

C10H19NO3 — CID 14873272

IUPACmethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCCC1CO
InChIInChI=1S/C10H19NO3/c1-8(6-10(13)14-2)11-5-3-4-9(11)7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyNIMQFRIOPSJKSH-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.39
Rot. Bonds4

About methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate

methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate (PubChem CID 14873272) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate
PubChem CID14873272
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCCC1CO
InChIInChI=1S/C10H19NO3/c1-8(6-10(13)14-2)11-5-3-4-9(11)7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyNIMQFRIOPSJKSH-UHFFFAOYSA-N
XLogP0.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate (CID 14873272) is methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate is COC(=O)CC(C)N1CCCC1CO.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is NIMQFRIOPSJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(6-10(13)14-2)11-5-3-4-9(11)7-12/h8-9,12H,3-7H2,1-2H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate?
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 201.27 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 14873272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).