methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate

C13H21N3O2 — CID 80709036

IUPACmethyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cncn1C)C1CCCC1
InChIInChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)8-16(9-13(17)18-2)11-5-3-4-6-11/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyDPXKHGOISNTBHZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate

methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate (PubChem CID 80709036) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate
PubChem CID80709036
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cncn1C)C1CCCC1
InChIInChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)8-16(9-13(17)18-2)11-5-3-4-6-11/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyDPXKHGOISNTBHZ-UHFFFAOYSA-N
XLogP1.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate (CID 80709036) is methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate is COC(=O)CN(Cc1cncn1C)C1CCCC1.
What is the InChIKey of methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate?
The InChIKey is DPXKHGOISNTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)8-16(9-13(17)18-2)11-5-3-4-6-11/h7,10-11H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate?
methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate has a molecular weight of 251.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate is sourced from PubChem (CID 80709036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).