cyclopentyl 6-amino-2-(cyanoamino)hexanoate

C12H21N3O2 — CID 143660494

IUPACcyclopentyl 6-amino-2-(cyanoamino)hexanoate
SMILESN#CNC(CCCCN)C(=O)OC1CCCC1
InChIInChI=1S/C12H21N3O2/c13-8-4-3-7-11(15-9-14)12(16)17-10-5-1-2-6-10/h10-11,15H,1-8,13H2
InChIKeyCNRHZKSGZJKXLH-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.04
Rot. Bonds7

About cyclopentyl 6-amino-2-(cyanoamino)hexanoate

cyclopentyl 6-amino-2-(cyanoamino)hexanoate (PubChem CID 143660494) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is cyclopentyl 6-amino-2-(cyanoamino)hexanoate.

Molecular Properties

Compound Namecyclopentyl 6-amino-2-(cyanoamino)hexanoate
PubChem CID143660494
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namecyclopentyl 6-amino-2-(cyanoamino)hexanoate
SMILESN#CNC(CCCCN)C(=O)OC1CCCC1
InChIInChI=1S/C12H21N3O2/c13-8-4-3-7-11(15-9-14)12(16)17-10-5-1-2-6-10/h10-11,15H,1-8,13H2
InChIKeyCNRHZKSGZJKXLH-UHFFFAOYSA-N
XLogP1.04
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2R)-7-amino-N-cyclohexyloxy-2-methylheptanamide
CID 89167403
(2S)-7-amino-N-cyclohexyloxy-2-methylheptanamide
CID 89167578
cycloheptyl 6-hydroxy-2-methylhexanoate
CID 122575742
cycloheptyl (2S)-4-amino-2-hydroxybutanoate
CID 107837588
cyclooctyl 7-aminoheptanoate
CID 21259475
6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
dicyclohexyl 2-(2-cyanoethyl)propanedioate
CID 130210162
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
(2S)-9-amino-2-(cyclopentyloxycarbonylamino)-9-oxononanoic acid
CID 141217799
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 6-amino-2-(cyanoamino)hexanoate?
The IUPAC name of cyclopentyl 6-amino-2-(cyanoamino)hexanoate (CID 143660494) is cyclopentyl 6-amino-2-(cyanoamino)hexanoate.
What is the SMILES notation for cyclopentyl 6-amino-2-(cyanoamino)hexanoate?
The canonical SMILES for cyclopentyl 6-amino-2-(cyanoamino)hexanoate is N#CNC(CCCCN)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 6-amino-2-(cyanoamino)hexanoate?
The InChIKey is CNRHZKSGZJKXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-8-4-3-7-11(15-9-14)12(16)17-10-5-1-2-6-10/h10-11,15H,1-8,13H2.
What are the key properties of cyclopentyl 6-amino-2-(cyanoamino)hexanoate?
cyclopentyl 6-amino-2-(cyanoamino)hexanoate has a molecular weight of 239.32 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 6-amino-2-(cyanoamino)hexanoate is sourced from PubChem (CID 143660494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).