1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid

C14H25N3O3 — CID 63136520

IUPAC1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)N2CCCNCC2)C1
InChIInChI=1S/C14H25N3O3/c1-2-14(12(18)19)5-3-8-17(11-14)13(20)16-9-4-6-15-7-10-16/h15H,2-11H2,1H3,(H,18,19)
InChIKeyRBZHHWRREWVYMS-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.98
Rot. Bonds2

About 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid

1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63136520) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID63136520
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)N2CCCNCC2)C1
InChIInChI=1S/C14H25N3O3/c1-2-14(12(18)19)5-3-8-17(11-14)13(20)16-9-4-6-15-7-10-16/h15H,2-11H2,1H3,(H,18,19)
InChIKeyRBZHHWRREWVYMS-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(piperazine-1-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63136426
1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134718
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
1-(3,5-dimethylpiperidine-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 63135824
3-ethyl-1-[methyl(piperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63136382
3-ethyl-1-methoxycarbonylpiperidine-3-carboxylic acid
CID 63135585
3-ethyl-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 63136615
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146066
1-(piperidine-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138207
3-ethyl-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144873
1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434085

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid (CID 63136520) is 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is RBZHHWRREWVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-2-14(12(18)19)5-3-8-17(11-14)13(20)16-9-4-6-15-7-10-16/h15H,2-11H2,1H3,(H,18,19).
What are the key properties of 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).