methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate

C14H17NO4 — CID 116860526

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H17NO4/c1-17-14(16)13(15-6-2-3-7-15)10-4-5-11-12(8-10)19-9-18-11/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyYCEXUMXMKFOOSP-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate

methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate (PubChem CID 116860526) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
PubChem CID116860526
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H17NO4/c1-17-14(16)13(15-6-2-3-7-15)10-4-5-11-12(8-10)19-9-18-11/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyYCEXUMXMKFOOSP-UHFFFAOYSA-N
XLogP1.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
CID 116860541
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
CID 171532368
methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063805
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
CID 61002959
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
CID 171532316

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate (CID 116860526) is methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate is COC(=O)C(c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate?
The InChIKey is YCEXUMXMKFOOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-14(16)13(15-6-2-3-7-15)10-4-5-11-12(8-10)19-9-18-11/h4-5,8,13H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate?
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate has a molecular weight of 263.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 116860526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).