3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H19NO4 — CID 103531286

IUPAC3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC1CCN(C(=O)C2C(C(=O)O)C2(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-5-4-7(6-13)17-3/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyPLXSIBHDUUALID-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.59
Rot. Bonds3

About 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 103531286) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID103531286
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC1CCN(C(=O)C2C(C(=O)O)C2(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-5-4-7(6-13)17-3/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyPLXSIBHDUUALID-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
[(3S)-3-methoxypyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 131201233
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065602
(3-aminocyclohexyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532843
2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229138
2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229085

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 103531286) is 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COC1CCN(C(=O)C2C(C(=O)O)C2(C)C)C1.
What is the InChIKey of 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PLXSIBHDUUALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-5-4-7(6-13)17-3/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 103531286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).