methyl 3-pyrrolidin-1-ylbutanoate

C9H17NO2 — CID 10844903

IUPACmethyl 3-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)CC(C)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h8H,3-7H2,1-2H3
InChIKeyCLIFHFGCXTXFLR-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds3

About methyl 3-pyrrolidin-1-ylbutanoate

methyl 3-pyrrolidin-1-ylbutanoate (PubChem CID 10844903) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-pyrrolidin-1-ylbutanoate
PubChem CID10844903
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)CC(C)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h8H,3-7H2,1-2H3
InChIKeyCLIFHFGCXTXFLR-UHFFFAOYSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrrolidin-1-ylbutanoate?
The IUPAC name of methyl 3-pyrrolidin-1-ylbutanoate (CID 10844903) is methyl 3-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for methyl 3-pyrrolidin-1-ylbutanoate?
The canonical SMILES for methyl 3-pyrrolidin-1-ylbutanoate is COC(=O)CC(C)N1CCCC1.
What is the InChIKey of methyl 3-pyrrolidin-1-ylbutanoate?
The InChIKey is CLIFHFGCXTXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h8H,3-7H2,1-2H3.
What are the key properties of methyl 3-pyrrolidin-1-ylbutanoate?
methyl 3-pyrrolidin-1-ylbutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 10844903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).