1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H23N3O3 — CID 106983802

IUPAC1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C#N)CN(C)C(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H23N3O3/c1-10(2)14(12(18)19)5-6-17(9-14)13(20)16(4)8-11(3)7-15/h10-11H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyRHNCRCZFLOMXTH-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983802) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983802
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C#N)CN(C)C(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H23N3O3/c1-10(2)14(12(18)19)5-6-17(9-14)13(20)16(4)8-11(3)7-15/h10-11H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyRHNCRCZFLOMXTH-UHFFFAOYSA-N
XLogP1.63
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984113
N-(2-cyanopropyl)-N-methylpyrrolidine-1-carboxamide
CID 78969862
1-[furan-2-ylmethyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983695
1-[methyl(thiophen-2-ylmethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983696
1-[cyclopentyl(ethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983703
1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984147
1-[cyclopropyl(2-hydroxyethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983804
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983805
1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981575
1-(2-amino-3-methylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981591
1-[cyclobutylmethyl(ethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 107400103
1-[2-(tert-butylamino)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981561

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983802) is 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C#N)CN(C)C(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is RHNCRCZFLOMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)14(12(18)19)5-6-17(9-14)13(20)16(4)8-11(3)7-15/h10-11H,5-6,8-9H2,1-4H3,(H,18,19).
What are the key properties of 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).