2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate

C15H26N2O3 — CID 2471751

IUPAC2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate
SMILESC[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCC2)CC1
InChIInChI=1S/C15H26N2O3/c1-16-7-4-8-17(10-9-16)13(18)11-15(12-14(19)20)5-2-3-6-15/h2-12H2,1H3,(H,19,20)
InChIKeyWLFGYBQBHHDRGF-UHFFFAOYSA-N
MW282.38 g/mol
LogP-1.18
Rot. Bonds4

About 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate

2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate (PubChem CID 2471751) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate
PubChem CID2471751
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate
SMILESC[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCC2)CC1
InChIInChI=1S/C15H26N2O3/c1-16-7-4-8-17(10-9-16)13(18)11-15(12-14(19)20)5-2-3-6-15/h2-12H2,1H3,(H,19,20)
InChIKeyWLFGYBQBHHDRGF-UHFFFAOYSA-N
XLogP-1.18
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(4-Methyl-1,4-diazepan-1-yl)-2-oxoethyl]cyclopentyl]acetic acid;hydrochloride
CID 16196907
2-[1-[2-(5-Aminopentylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 134863040
2-[1-[2-(4-Methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate
CID 2421906
2-[1-[2-(4-Methyl-1,4-diazepan-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 2471752
{1-[2-Oxo-2-(propylamino)ethyl]cyclopentyl}acetic acid
CID 4387875
2-[1-[2-[2-[[2-[1-(Carboxylatomethyl)cyclopentyl]acetyl]amino]ethylamino]-2-oxoethyl]cyclopentyl]acetate
CID 7124061
2-[1-[2-(4-Methyl-1,4-diazepan-1-yl)-2-oxoethyl]cyclopentyl]acetic acid chloride
CID 53347741
2-[1-[2-(Ethylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 4501013
Methyl 2-[1-(2-oxo-2-piperazin-1-ylethyl)cyclopentyl]acetate
CID 57103548
2-[[1-(2-Aminoethylcarbamoyl)cyclopentyl]methyl]pentanoic acid
CID 70095972
2-[1-[2-[Methyl-[5-(methylamino)pentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 89725833
2-[1-[2-[5-Aminopentyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 89729533

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate (CID 2471751) is 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate is C[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCC2)CC1.
What is the InChIKey of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is WLFGYBQBHHDRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-16-7-4-8-17(10-9-16)13(18)11-15(12-14(19)20)5-2-3-6-15/h2-12H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate?
2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 282.38 g/mol, XLogP of -1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 2471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).