methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate

C12H18N4O3 — CID 107496963

IUPACmethyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H18N4O3/c1-19-12(18)10-3-2-5-16(10)11(17)9-7-15(6-4-13)8-14-9/h7-8,10H,2-6,13H2,1H3
InChIKeyPOBOYRHXSDDUGH-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.38
Rot. Bonds4

About methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 107496963) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID107496963
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H18N4O3/c1-19-12(18)10-3-2-5-16(10)11(17)9-7-15(6-4-13)8-14-9/h7-8,10H,2-6,13H2,1H3
InChIKeyPOBOYRHXSDDUGH-UHFFFAOYSA-N
XLogP-0.38
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939
[1-(2-aminoethyl)imidazol-4-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107499855
methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate
CID 42355771
methyl 1-(6-chloropyridazine-3-carbonyl)pyrrolidine-2-carboxylate
CID 60859196
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 139728189
methyl 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410330
[1-(2-aminoethyl)imidazol-4-yl]-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 107496866
[1-(2-aminoethyl)imidazol-4-yl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107499127
methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 110484841
methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 110486174
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl 1-(5-bromopyridine-2-carbonyl)piperidine-2-carboxylate
CID 55152128

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 107496963) is methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cn(CCN)cn1.
What is the InChIKey of methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is POBOYRHXSDDUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-19-12(18)10-3-2-5-16(10)11(17)9-7-15(6-4-13)8-14-9/h7-8,10H,2-6,13H2,1H3.
What are the key properties of methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 107496963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).