1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H20N2O4 — CID 103536063

IUPAC1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC1CCN(C(=O)N2CCC(C)(C(=O)O)C2)C1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16)4-6-14(8-12)11(17)13-5-3-9(7-13)18-2/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyOUWHQQUAGUUKFA-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.62
Rot. Bonds2

About 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 103536063) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID103536063
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC1CCN(C(=O)N2CCC(C)(C(=O)O)C2)C1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16)4-6-14(8-12)11(17)13-5-3-9(7-13)18-2/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyOUWHQQUAGUUKFA-UHFFFAOYSA-N
XLogP0.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166354
1-(3-methoxypyrrolidine-1-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984110
1-(3-methoxycarbonylpiperidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115535303
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
3-methyl-1-(3-propoxypiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63147419
1-[(4-methoxycyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017394
1-[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146890
1-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146888
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
1-(3-aminopyrrolidine-1-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55176605
1-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 63135979
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 103536063) is 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is COC1CCN(C(=O)N2CCC(C)(C(=O)O)C2)C1.
What is the InChIKey of 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OUWHQQUAGUUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(10(15)16)4-6-14(8-12)11(17)13-5-3-9(7-13)18-2/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103536063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).