1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C12H18N4O3 — CID 107498657

IUPAC1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cn(CCN)cn2)CC1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-8-4-16(5-9(8)12(18)19)11(17)10-6-15(3-2-13)7-14-10/h6-9H,2-5,13H2,1H3,(H,18,19)
InChIKeyDABNNKHVQJJQFU-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.37
Rot. Bonds4

About 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 107498657) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID107498657
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cn(CCN)cn2)CC1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-8-4-16(5-9(8)12(18)19)11(17)10-6-15(3-2-13)7-14-10/h6-9H,2-5,13H2,1H3,(H,18,19)
InChIKeyDABNNKHVQJJQFU-UHFFFAOYSA-N
XLogP-0.37
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-aminoethyl)imidazol-4-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107499858
[1-(2-aminoethyl)imidazol-4-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107499855
[1-(2-aminoethyl)imidazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 107498501
4-[1-(2-aminoethyl)imidazole-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 107497233
[1-(2-aminoethyl)imidazol-4-yl]-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114172299
1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 107498462
3-methyl-1-(1-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 114278485
1-(2-aminoethyl)-N-(2-methylcyclopropyl)imidazole-4-carboxamide
CID 107498238
2-[1-(2-aminoethyl)imidazole-4-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107499557
[1-(2-aminoethyl)imidazol-4-yl]-(3-ethoxypiperidin-1-yl)methanone
CID 107497963
[1-(2-aminoethyl)imidazol-4-yl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 107499354
[1-(2-aminoethyl)imidazol-4-yl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 107499533

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 107498657) is 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2cn(CCN)cn2)CC1C(=O)O.
What is the InChIKey of 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DABNNKHVQJJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-4-16(5-9(8)12(18)19)11(17)10-6-15(3-2-13)7-14-10/h6-9H,2-5,13H2,1H3,(H,18,19).
What are the key properties of 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)imidazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107498657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).