1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C12H19N3O4 — CID 55171533

IUPAC1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H19N3O4/c1-19-8-7-14(5-2-4-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyDAKWGRLUDKRHKV-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.37
Rot. Bonds6

About 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55171533) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID55171533
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H19N3O4/c1-19-8-7-14(5-2-4-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyDAKWGRLUDKRHKV-UHFFFAOYSA-N
XLogP0.37
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]piperidine-3-carboxylic acid
CID 63286603
1-[2-methoxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030368
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid
CID 64563520
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]acetyl]piperidine-4-carboxylic acid
CID 63285337
N-(2-cyanoethyl)-N-(2-methoxyethyl)morpholine-4-carboxamide
CID 79156132
(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120881
N-(2-cyanoethyl)-N-(2-methoxyethyl)cycloheptanecarboxamide
CID 55167313
N,N-bis(2-methoxyethyl)piperidine-1-carboxamide
CID 115578688
(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092315
2-[(3-methoxycarbonylpiperidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 115535207

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 55171533) is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid is COCCN(CCC#N)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DAKWGRLUDKRHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-8-7-14(5-2-4-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-3,5-9H2,1H3,(H,16,17).
What are the key properties of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55171533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).