1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H19N3O3 — CID 63147117

IUPAC1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N(CCC#N)C2CC2)C1
InChIInChI=1S/C13H19N3O3/c1-13(11(17)18)5-8-15(9-13)12(19)16(7-2-6-14)10-3-4-10/h10H,2-5,7-9H2,1H3,(H,17,18)
InChIKeyBUXIULLCWRVBPW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.28
Rot. Bonds4

About 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63147117) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63147117
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N(CCC#N)C2CC2)C1
InChIInChI=1S/C13H19N3O3/c1-13(11(17)18)5-8-15(9-13)12(19)16(7-2-6-14)10-3-4-10/h10H,2-5,7-9H2,1H3,(H,17,18)
InChIKeyBUXIULLCWRVBPW-UHFFFAOYSA-N
XLogP1.28
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136275
1-[butyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149168
1-[cyclopropyl(2-methylpropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165966
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564
1-[cyclopropyl(2-methoxyethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124086
1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124654
(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
1-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136781
1-[2-hydroxyethyl(methyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149285
2-[cyclopropyl-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]acetic acid
CID 106320560
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
3-methyl-1-[methyl(oxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82743066

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63147117) is 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N(CCC#N)C2CC2)C1.
What is the InChIKey of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BUXIULLCWRVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(11(17)18)5-8-15(9-13)12(19)16(7-2-6-14)10-3-4-10/h10H,2-5,7-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).