acetyl 2-pyrrolidin-3-ylacetate

C8H13NO3 — CID 57229182

IUPACacetyl 2-pyrrolidin-3-ylacetate
SMILESCC(=O)OC(=O)CC1CCNC1
InChIInChI=1S/C8H13NO3/c1-6(10)12-8(11)4-7-2-3-9-5-7/h7,9H,2-5H2,1H3
InChIKeyZOIGMSMPWBTMRB-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.08
Rot. Bonds2

About acetyl 2-pyrrolidin-3-ylacetate

acetyl 2-pyrrolidin-3-ylacetate (PubChem CID 57229182) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is acetyl 2-pyrrolidin-3-ylacetate.

Molecular Properties

Compound Nameacetyl 2-pyrrolidin-3-ylacetate
PubChem CID57229182
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameacetyl 2-pyrrolidin-3-ylacetate
SMILESCC(=O)OC(=O)CC1CCNC1
InChIInChI=1S/C8H13NO3/c1-6(10)12-8(11)4-7-2-3-9-5-7/h7,9H,2-5H2,1H3
InChIKeyZOIGMSMPWBTMRB-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;methyl 2-pyrrolidin-3-ylacetate
CID 70009063
2-pyrrolidin-3-ylacetic acid;hydrochloride
CID 42614151
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
acetyl 2-(4-hydroxycycloheptyl)acetate
CID 23295745
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride
CID 86598225
N-(2-methylpropoxy)-2-pyrrolidin-3-ylacetamide
CID 82721934
pyrrolidin-3-ylmethyl butanoate
CID 143112520
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
N-methyl-N-(pyrrolidin-3-ylmethyl)acetamide;hydrochloride
CID 129319655

Frequently Asked Questions

What is the IUPAC name of acetyl 2-pyrrolidin-3-ylacetate?
The IUPAC name of acetyl 2-pyrrolidin-3-ylacetate (CID 57229182) is acetyl 2-pyrrolidin-3-ylacetate.
What is the SMILES notation for acetyl 2-pyrrolidin-3-ylacetate?
The canonical SMILES for acetyl 2-pyrrolidin-3-ylacetate is CC(=O)OC(=O)CC1CCNC1.
What is the InChIKey of acetyl 2-pyrrolidin-3-ylacetate?
The InChIKey is ZOIGMSMPWBTMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)12-8(11)4-7-2-3-9-5-7/h7,9H,2-5H2,1H3.
What are the key properties of acetyl 2-pyrrolidin-3-ylacetate?
acetyl 2-pyrrolidin-3-ylacetate has a molecular weight of 171.20 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-pyrrolidin-3-ylacetate is sourced from PubChem (CID 57229182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).