3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20N2O3 — CID 61405617

IUPAC3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O3/c17-13(16-6-1-4-15-5-7-16)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,15H,1,4-8H2,(H,18,19)
InChIKeyPWPBGYGULQFTTR-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.33
Rot. Bonds2

About 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 61405617) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID61405617
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O3/c17-13(16-6-1-4-15-5-7-16)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,15H,1,4-8H2,(H,18,19)
InChIKeyPWPBGYGULQFTTR-UHFFFAOYSA-N
XLogP0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042850
(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726372
(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 160702514
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 61405617) is 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PWPBGYGULQFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-13(16-6-1-4-15-5-7-16)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,15H,1,4-8H2,(H,18,19).
What are the key properties of 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 61405617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).