1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid

C12H22N2O2 — CID 65073070

IUPAC1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESCN1CCCC(N2CCCC2C(=O)O)CC1
InChIInChI=1S/C12H22N2O2/c1-13-7-2-4-10(6-9-13)14-8-3-5-11(14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyUVAIOCLWCOHWDG-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.02
Rot. Bonds2

About 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid

1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 65073070) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID65073070
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESCN1CCCC(N2CCCC2C(=O)O)CC1
InChIInChI=1S/C12H22N2O2/c1-13-7-2-4-10(6-9-13)14-8-3-5-11(14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyUVAIOCLWCOHWDG-UHFFFAOYSA-N
XLogP1.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
CID 65072667
(2S)-1-(1-methylpiperidin-4-yl)piperidine-2-carboxylic acid
CID 68690983
(2S)-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 83618259
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
1-(1-methylpyrrolidin-3-yl)piperidine-2-carboxylic acid
CID 65053957
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118534964
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 110838436
1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
(2R)-1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 51980118

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid (CID 65073070) is 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid is CN1CCCC(N2CCCC2C(=O)O)CC1.
What is the InChIKey of 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is UVAIOCLWCOHWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13-7-2-4-10(6-9-13)14-8-3-5-11(14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid?
1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65073070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).