1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid

C13H22N2O3 — CID 114239747

IUPAC1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1C(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c16-12(17)11-7-3-1-2-4-10-15(11)13(18)14-8-5-6-9-14/h11H,1-10H2,(H,16,17)
InChIKeyFBUZPIPBUFAKQM-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.92
Rot. Bonds1

About 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid

1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid (PubChem CID 114239747) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
PubChem CID114239747
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1C(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c16-12(17)11-7-3-1-2-4-10-15(11)13(18)14-8-5-6-9-14/h11H,1-10H2,(H,16,17)
InChIKeyFBUZPIPBUFAKQM-UHFFFAOYSA-N
XLogP1.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-(3,4-dihydroxypyrrolidine-1-carbonyl)azepane-2-carboxylic acid
CID 106670554
1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
CID 62966759
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 115560799
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
CID 64562136
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63627584
1-(3-methoxycarbonylpiperidine-1-carbonyl)piperidine-2-carboxylic acid
CID 115535285
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
CID 64564479
1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61405416

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid (CID 114239747) is 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid is O=C(O)C1CCCCCCN1C(=O)N1CCCC1.
What is the InChIKey of 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid?
The InChIKey is FBUZPIPBUFAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-12(17)11-7-3-1-2-4-10-15(11)13(18)14-8-5-6-9-14/h11H,1-10H2,(H,16,17).
What are the key properties of 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid?
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).