4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid

C12H21N3O3 — CID 67493141

IUPAC4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(13-5-2-1-3-6-13)14-7-4-8-15(10-9-14)12(17)18/h1-10H2,(H,17,18)
InChIKeyHFSMXWQBISGOLD-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.28
Rot. Bonds

About 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid

4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493141) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493141
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(13-5-2-1-3-6-13)14-7-4-8-15(10-9-14)12(17)18/h1-10H2,(H,17,18)
InChIKeyHFSMXWQBISGOLD-UHFFFAOYSA-N
XLogP1.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid (CID 67493141) is 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is HFSMXWQBISGOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(13-5-2-1-3-6-13)14-7-4-8-15(10-9-14)12(17)18/h1-10H2,(H,17,18).
What are the key properties of 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid?
4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).