[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate

C13H26N2O2 — CID 174873323

IUPAC[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1(CCCCN)CCCCC1
InChIInChI=1S/C13H26N2O2/c1-11(15)12(16)17-13(9-5-6-10-14)7-3-2-4-8-13/h11H,2-10,14-15H2,1H3/t11-/m0/s1
InChIKeyUQRJMTLDMSEMIO-NSHDSACASA-N
MW242.36 g/mol
LogP1.71
Rot. Bonds6

About [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate

[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate (PubChem CID 174873323) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate
PubChem CID174873323
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1(CCCCN)CCCCC1
InChIInChI=1S/C13H26N2O2/c1-11(15)12(16)17-13(9-5-6-10-14)7-3-2-4-8-13/h11H,2-10,14-15H2,1H3/t11-/m0/s1
InChIKeyUQRJMTLDMSEMIO-NSHDSACASA-N
XLogP1.71
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
(1-pentylcyclohexyl) butanoate
CID 101311537
[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
CID 57495033
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoroacetate
CID 58225766
[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 58004963
bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate
CID 23405286
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
3-[1-(aminomethyl)cyclooctyl]oxybutan-2-ol
CID 103376997

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate?
The IUPAC name of [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate (CID 174873323) is [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate?
The canonical SMILES for [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1(CCCCN)CCCCC1.
What is the InChIKey of [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate?
The InChIKey is UQRJMTLDMSEMIO-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(15)12(16)17-13(9-5-6-10-14)7-3-2-4-8-13/h11H,2-10,14-15H2,1H3/t11-/m0/s1.
What are the key properties of [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate?
[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate has a molecular weight of 242.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 174873323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).