2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid

C14H25N3O3 — CID 64569745

IUPAC2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H25N3O3/c1-11(14(19)20)16-7-9-17(10-8-16)13(18)12-5-3-2-4-6-15-12/h11-12,15H,2-10H2,1H3,(H,19,20)
InChIKeyNBOYVROJHRJGEM-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.14
Rot. Bonds3

About 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid

2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 64569745) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID64569745
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H25N3O3/c1-11(14(19)20)16-7-9-17(10-8-16)13(18)12-5-3-2-4-6-15-12/h11-12,15H,2-10H2,1H3,(H,19,20)
InChIKeyNBOYVROJHRJGEM-UHFFFAOYSA-N
XLogP0.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]propanamide;dihydrochloride
CID 119839022
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
2-[1-[(2S)-piperidine-2-carbonyl]azetidin-3-yl]propanoic acid
CID 104914841
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
[4-(2-methylpropyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813273
1-morpholin-4-yl-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877474
azepan-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 64571164
[(2R)-piperidin-2-yl]-(4-propan-2-ylazepan-1-yl)methanone
CID 113266870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid (CID 64569745) is 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)C2CCCCCN2)CC1.
What is the InChIKey of 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is NBOYVROJHRJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11(14(19)20)16-7-9-17(10-8-16)13(18)12-5-3-2-4-6-15-12/h11-12,15H,2-10H2,1H3,(H,19,20).
What are the key properties of 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid?
2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 64569745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).