[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium

C16H28N3O+ — CID 9265619

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium
SMILESC[C@@](C#N)(NC(=O)C[NH2+]C1CCCCCCC1)C1CC1
InChIInChI=1S/C16H27N3O/c1-16(12-17,13-9-10-13)19-15(20)11-18-14-7-5-3-2-4-6-8-14/h13-14,18H,2-11H2,1H3,(H,19,20)/p+1/t16-/m0/s1
InChIKeyPKUSSDXTQKHHMV-INIZCTEOSA-O
MW278.42 g/mol
LogP1.47
Rot. Bonds5

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265619) has the molecular formula C16H28N3O+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium
PubChem CID9265619
Molecular FormulaC16H28N3O+
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium
SMILESC[C@@](C#N)(NC(=O)C[NH2+]C1CCCCCCC1)C1CC1
InChIInChI=1S/C16H27N3O/c1-16(12-17,13-9-10-13)19-15(20)11-18-14-7-5-3-2-4-6-8-14/h13-14,18H,2-11H2,1H3,(H,19,20)/p+1/t16-/m0/s1
InChIKeyPKUSSDXTQKHHMV-INIZCTEOSA-O
XLogP1.47
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium (CID 9265619) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium is C[C@@](C#N)(NC(=O)C[NH2+]C1CCCCCCC1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The InChIKey is PKUSSDXTQKHHMV-INIZCTEOSA-O. The full InChI is InChI=1S/C16H27N3O/c1-16(12-17,13-9-10-13)19-15(20)11-18-14-7-5-3-2-4-6-8-14/h13-14,18H,2-11H2,1H3,(H,19,20)/p+1/t16-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium has a molecular weight of 278.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).