[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate

C22H40N2O3 — CID 90869255

IUPAC[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate
SMILESCCC1(CC)CCC(CN)(CC(=O)OC(=O)CC2(CN)CCC(C)(C)C2)C1
InChIInChI=1S/C22H40N2O3/c1-5-20(6-2)9-10-22(14-20,16-24)12-18(26)27-17(25)11-21(15-23)8-7-19(3,4)13-21/h5-16,23-24H2,1-4H3
InChIKeyPJBUJBGETFEKOK-UHFFFAOYSA-N
MW380.57 g/mol
LogP3.93
Rot. Bonds8

About [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate

[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate (PubChem CID 90869255) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate.

Molecular Properties

Compound Name[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate
PubChem CID90869255
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate
SMILESCCC1(CC)CCC(CN)(CC(=O)OC(=O)CC2(CN)CCC(C)(C)C2)C1
InChIInChI=1S/C22H40N2O3/c1-5-20(6-2)9-10-22(14-20,16-24)12-18(26)27-17(25)11-21(15-23)8-7-19(3,4)13-21/h5-16,23-24H2,1-4H3
InChIKeyPJBUJBGETFEKOK-UHFFFAOYSA-N
XLogP3.93
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate?
The IUPAC name of [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate (CID 90869255) is [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate.
What is the SMILES notation for [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate?
The canonical SMILES for [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate is CCC1(CC)CCC(CN)(CC(=O)OC(=O)CC2(CN)CCC(C)(C)C2)C1.
What is the InChIKey of [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate?
The InChIKey is PJBUJBGETFEKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-5-20(6-2)9-10-22(14-20,16-24)12-18(26)27-17(25)11-21(15-23)8-7-19(3,4)13-21/h5-16,23-24H2,1-4H3.
What are the key properties of [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate?
[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate has a molecular weight of 380.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate is sourced from PubChem (CID 90869255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).