(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H23N3O3 — CID 78967793

IUPAC(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)CCNC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-14(4-2)9-7-13-12(18)15-8-5-6-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyLIXAKQIEDFHRII-JTQLQIEISA-N
MW257.33 g/mol
LogP0.59
Rot. Bonds6

About (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78967793) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID78967793
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)CCNC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H23N3O3/c1-3-14(4-2)9-7-13-12(18)15-8-5-6-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyLIXAKQIEDFHRII-JTQLQIEISA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55149866
(2S)-1-[2-[ethyl(methyl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55097694
1-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61188498
1-[2-[cyclopropyl(ethyl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 113363870
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
(2R)-1-[4-(dimethylamino)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922567
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
(3R)-1-[2-(diethylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119968
(2R)-1-(3-propoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 82943085
(2R)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 55151526

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 78967793) is (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CCN(CC)CCNC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LIXAKQIEDFHRII-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-14(4-2)9-7-13-12(18)15-8-5-6-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(diethylamino)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78967793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).