1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid

C14H26N2O2 — CID 65069569

IUPAC1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid
SMILESCC(C)N1CCC(N2CCCCCC2C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-11(2)15-9-7-12(10-15)16-8-5-3-4-6-13(16)14(17)18/h11-13H,3-10H2,1-2H3,(H,17,18)
InChIKeyPMDJPVOHOKUGAP-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.80
Rot. Bonds3

About 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid

1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid (PubChem CID 65069569) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid
PubChem CID65069569
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid
SMILESCC(C)N1CCC(N2CCCCCC2C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-11(2)15-9-7-12(10-15)16-8-5-3-4-6-13(16)14(17)18/h11-13H,3-10H2,1-2H3,(H,17,18)
InChIKeyPMDJPVOHOKUGAP-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylpyrrolidin-3-yl)piperidine-2-carboxylic acid
CID 65053957
(2S)-1-(1-methylpiperidin-4-yl)piperidine-2-carboxylic acid
CID 68690983
1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid
CID 65090849
1-[1-(1-amino-1-oxopropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 54907006
(2S)-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 83618259
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
CID 65072667
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
1-propan-2-ylazepane-3-carboxylic acid
CID 83618658
1-(3,5-dimethylcyclohexyl)piperidine-2-carboxylic acid
CID 64731455
1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
1-(1-propan-2-ylpyrrolidin-3-yl)piperidine
CID 58850224
(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid (CID 65069569) is 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid is CC(C)N1CCC(N2CCCCCC2C(=O)O)C1.
What is the InChIKey of 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid?
The InChIKey is PMDJPVOHOKUGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11(2)15-9-7-12(10-15)16-8-5-3-4-6-13(16)14(17)18/h11-13H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid?
1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 65069569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).