cyclohexyl 4-(propan-2-ylamino)butanoate

C13H25NO2 — CID 61279414

IUPACcyclohexyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(2)14-10-6-9-13(15)16-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3
InChIKeyDEKUZNOGDFGMKW-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.64
Rot. Bonds6

About cyclohexyl 4-(propan-2-ylamino)butanoate

cyclohexyl 4-(propan-2-ylamino)butanoate (PubChem CID 61279414) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is cyclohexyl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namecyclohexyl 4-(propan-2-ylamino)butanoate
PubChem CID61279414
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namecyclohexyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(2)14-10-6-9-13(15)16-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3
InChIKeyDEKUZNOGDFGMKW-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

oxan-4-yl 4-(propan-2-ylamino)butanoate
CID 61286955
dicyclohexyl pentanedioate
CID 15593941
(4-methylcyclohexyl) 3-(propan-2-ylamino)propanoate
CID 61279656
cyclopentyl 2-(propan-2-ylamino)acetate
CID 45098593
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
cyclopentadecyl 8-bromooctanoate
CID 171623648
cyclopentyl 3-(cyclopropylamino)propanoate
CID 61278609
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclohexyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121470128
cyclooctyl 7-aminoheptanoate
CID 21259475
cycloheptyl 6-ethoxyhexanoate
CID 134561724
cyclohexyl 8-cyanooctanoate
CID 154185213

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(propan-2-ylamino)butanoate?
The IUPAC name of cyclohexyl 4-(propan-2-ylamino)butanoate (CID 61279414) is cyclohexyl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for cyclohexyl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for cyclohexyl 4-(propan-2-ylamino)butanoate is CC(C)NCCCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-(propan-2-ylamino)butanoate?
The InChIKey is DEKUZNOGDFGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)14-10-6-9-13(15)16-12-7-4-3-5-8-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of cyclohexyl 4-(propan-2-ylamino)butanoate?
cyclohexyl 4-(propan-2-ylamino)butanoate has a molecular weight of 227.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 61279414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).