1,5-diazocane-1-carboxylic acid

C7H14N2O2 — CID 141313557

IUPAC1,5-diazocane-1-carboxylic acid
SMILESO=C(O)N1CCCNCCC1
InChIInChI=1S/C7H14N2O2/c10-7(11)9-5-1-3-8-4-2-6-9/h8H,1-6H2,(H,10,11)
InChIKeyRNKRIURRFATBPB-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.35
Rot. Bonds

About 1,5-diazocane-1-carboxylic acid

1,5-diazocane-1-carboxylic acid (PubChem CID 141313557) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1,5-diazocane-1-carboxylic acid.

Molecular Properties

Compound Name1,5-diazocane-1-carboxylic acid
PubChem CID141313557
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name1,5-diazocane-1-carboxylic acid
SMILESO=C(O)N1CCCNCCC1
InChIInChI=1S/C7H14N2O2/c10-7(11)9-5-1-3-8-4-2-6-9/h8H,1-6H2,(H,10,11)
InChIKeyRNKRIURRFATBPB-UHFFFAOYSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

piperidine-1-carboxylic acid;[(3S)-piperidin-3-yl]methanol
CID 69280006
oxalic acid;piperidine-1-carboxylic acid
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2,9-diazaspiro[5.5]undecane-2-carboxylic acid
CID 68609636
iodomethane;piperidine-1-carboxylic acid
CID 159672368
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62096963
4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 91186239
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
1,4-dioxane;pyrrolidine-1-carboxylic acid
CID 158122875

Frequently Asked Questions

What is the IUPAC name of 1,5-diazocane-1-carboxylic acid?
The IUPAC name of 1,5-diazocane-1-carboxylic acid (CID 141313557) is 1,5-diazocane-1-carboxylic acid.
What is the SMILES notation for 1,5-diazocane-1-carboxylic acid?
The canonical SMILES for 1,5-diazocane-1-carboxylic acid is O=C(O)N1CCCNCCC1.
What is the InChIKey of 1,5-diazocane-1-carboxylic acid?
The InChIKey is RNKRIURRFATBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c10-7(11)9-5-1-3-8-4-2-6-9/h8H,1-6H2,(H,10,11).
What are the key properties of 1,5-diazocane-1-carboxylic acid?
1,5-diazocane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazocane-1-carboxylic acid is sourced from PubChem (CID 141313557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).