pyrrolidin-3-ylmethyl butanoate

C9H17NO2 — CID 143112520

IUPACpyrrolidin-3-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCNC1
InChIInChI=1S/C9H17NO2/c1-2-3-9(11)12-7-8-4-5-10-6-8/h8,10H,2-7H2,1H3
InChIKeyWQSJAEJHQJLBFK-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds4

About pyrrolidin-3-ylmethyl butanoate

pyrrolidin-3-ylmethyl butanoate (PubChem CID 143112520) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl butanoate.

Molecular Properties

Compound Namepyrrolidin-3-ylmethyl butanoate
PubChem CID143112520
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepyrrolidin-3-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCNC1
InChIInChI=1S/C9H17NO2/c1-2-3-9(11)12-7-8-4-5-10-6-8/h8,10H,2-7H2,1H3
InChIKeyWQSJAEJHQJLBFK-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-4-ylethyl butanoate
CID 174737441
pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride
CID 53409833
methyl pyrrolidin-3-ylmethyl carbonate
CID 79337934
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
piperidin-3-ylmethyl 3-methylbutanoate
CID 56829531
azetidin-3-ylmethyl propanoate
CID 89024963
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
N-ethyl-2-(pyrrolidin-3-ylmethoxy)propanamide
CID 62372974
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethyl butanoate?
The IUPAC name of pyrrolidin-3-ylmethyl butanoate (CID 143112520) is pyrrolidin-3-ylmethyl butanoate.
What is the SMILES notation for pyrrolidin-3-ylmethyl butanoate?
The canonical SMILES for pyrrolidin-3-ylmethyl butanoate is CCCC(=O)OCC1CCNC1.
What is the InChIKey of pyrrolidin-3-ylmethyl butanoate?
The InChIKey is WQSJAEJHQJLBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-9(11)12-7-8-4-5-10-6-8/h8,10H,2-7H2,1H3.
What are the key properties of pyrrolidin-3-ylmethyl butanoate?
pyrrolidin-3-ylmethyl butanoate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethyl butanoate is sourced from PubChem (CID 143112520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).