1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid

C13H20N2O2 — CID 65497182

IUPAC1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid
SMILESN#CCC1(CN2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C13H20N2O2/c14-8-7-13(5-6-13)10-15-9-3-1-2-4-11(15)12(16)17/h11H,1-7,9-10H2,(H,16,17)
InChIKeyCTYVUBVEOXSNDR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.01
Rot. Bonds4

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid

1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid (PubChem CID 65497182) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid
PubChem CID65497182
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid
SMILESN#CCC1(CN2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C13H20N2O2/c14-8-7-13(5-6-13)10-15-9-3-1-2-4-11(15)12(16)17/h11H,1-7,9-10H2,(H,16,17)
InChIKeyCTYVUBVEOXSNDR-UHFFFAOYSA-N
XLogP2.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidine-2-carbonitrile
CID 65496491
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
(2R)-1-prop-2-ynylpiperidine-2-carboxylic acid
CID 28819925
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid
CID 65496326
(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
1-(2-deuterioethyl)piperidine-2-carboxylic acid
CID 139894502
(2S)-1-(2,2-dimethylpropyl)piperidine-2-carboxylic acid
CID 139572604
1-[bis(cyanomethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857593

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid (CID 65497182) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid is N#CCC1(CN2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid?
The InChIKey is CTYVUBVEOXSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-8-7-13(5-6-13)10-15-9-3-1-2-4-11(15)12(16)17/h11H,1-7,9-10H2,(H,16,17).
What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid?
1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65497182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).