4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid

C13H23N3O3 — CID 67493407

IUPAC4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)CN2CCCCC2)CC1
InChIInChI=1S/C13H23N3O3/c17-12(11-14-5-2-1-3-6-14)15-7-4-8-16(10-9-15)13(18)19/h1-11H2,(H,18,19)
InChIKeyXXHODCODEUCMOF-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.68
Rot. Bonds2

About 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid

4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493407) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493407
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)CN2CCCCC2)CC1
InChIInChI=1S/C13H23N3O3/c17-12(11-14-5-2-1-3-6-14)15-7-4-8-16(10-9-15)13(18)19/h1-11H2,(H,18,19)
InChIKeyXXHODCODEUCMOF-UHFFFAOYSA-N
XLogP0.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid (CID 67493407) is 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)CN2CCCCC2)CC1.
What is the InChIKey of 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is XXHODCODEUCMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c17-12(11-14-5-2-1-3-6-14)15-7-4-8-16(10-9-15)13(18)19/h1-11H2,(H,18,19).
What are the key properties of 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid?
4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylacetyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).