(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid

C14H24N4O2 — CID 129096060

IUPAC(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1nc([C@@H]2CCCN2C(=O)O)n(CCN(C)C)c1C
InChIInChI=1S/C14H24N4O2/c1-10-11(2)17(9-8-16(3)4)13(15-10)12-6-5-7-18(12)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyNDJLBKFVNFFRET-LBPRGKRZSA-N
MW280.37 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 129096060) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID129096060
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1nc([C@@H]2CCCN2C(=O)O)n(CCN(C)C)c1C
InChIInChI=1S/C14H24N4O2/c1-10-11(2)17(9-8-16(3)4)13(15-10)12-6-5-7-18(12)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyNDJLBKFVNFFRET-LBPRGKRZSA-N
XLogP1.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 129096060) is (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid is Cc1nc([C@@H]2CCCN2C(=O)O)n(CCN(C)C)c1C.
What is the InChIKey of (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is NDJLBKFVNFFRET-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10-11(2)17(9-8-16(3)4)13(15-10)12-6-5-7-18(12)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[2-(dimethylamino)ethyl]-4,5-dimethylimidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129096060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).