1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H22N2O3 — CID 61199849

IUPAC1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)N(CC)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-9(3)13(5-2)12(17)14-8-6-7-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyGBWRTNSKKSGLSR-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.78
Rot. Bonds4

About 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid

1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61199849) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61199849
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)N(CC)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-9(3)13(5-2)12(17)14-8-6-7-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyGBWRTNSKKSGLSR-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922543
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[ethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195285
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196249
1-[cyclopropylmethyl(propan-2-yl)carbamoyl]piperidine-2-carboxylic acid
CID 55000610
1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61184167
(2S)-1-(2-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954942
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778
1-[methyl(pentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197967

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 61199849) is 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC(C)N(CC)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GBWRTNSKKSGLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-9(3)13(5-2)12(17)14-8-6-7-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(ethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61199849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).