2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid

C15H26N2O3 — CID 107175413

IUPAC2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CCCC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-15(2)6-3-5-12(15)14(20)17-8-4-7-16(9-10-17)11-13(18)19/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyPERSPSRJPSTSJP-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.43
Rot. Bonds3

About 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 107175413) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID107175413
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CCCC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-15(2)6-3-5-12(15)14(20)17-8-4-7-16(9-10-17)11-13(18)19/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyPERSPSRJPSTSJP-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107183870
(2,2-dimethylcyclopentyl)-(4-hydroxypiperidin-1-yl)methanone
CID 104917952
2-[4-[(2,2-dimethylcyclopentyl)carbamoyl]piperazin-1-yl]acetic acid
CID 79878279
(4-bromopiperidin-1-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107183919
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107174639
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107174530
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 79384809
2-[4-[(2,2-dimethylcyclohexyl)carbamoyl]piperazin-1-yl]acetic acid
CID 79870364
[4-(chloromethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183885
2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107068136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid (CID 107175413) is 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid is CC1(C)CCCC1C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is PERSPSRJPSTSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2)6-3-5-12(15)14(20)17-8-4-7-16(9-10-17)11-13(18)19/h12H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107175413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).