butyl 6-amino-3-pyrrolidin-1-ylhexanoate

C14H28N2O2 — CID 66819869

IUPACbutyl 6-amino-3-pyrrolidin-1-ylhexanoate
SMILESCCCCOC(=O)CC(CCCN)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-2-3-11-18-14(17)12-13(7-6-8-15)16-9-4-5-10-16/h13H,2-12,15H2,1H3
InChIKeyNKCJTGGIUWJPJQ-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.92
Rot. Bonds9

About butyl 6-amino-3-pyrrolidin-1-ylhexanoate

butyl 6-amino-3-pyrrolidin-1-ylhexanoate (PubChem CID 66819869) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is butyl 6-amino-3-pyrrolidin-1-ylhexanoate.

Molecular Properties

Compound Namebutyl 6-amino-3-pyrrolidin-1-ylhexanoate
PubChem CID66819869
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namebutyl 6-amino-3-pyrrolidin-1-ylhexanoate
SMILESCCCCOC(=O)CC(CCCN)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-2-3-11-18-14(17)12-13(7-6-8-15)16-9-4-5-10-16/h13H,2-12,15H2,1H3
InChIKeyNKCJTGGIUWJPJQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(azepan-1-yl)hexanoate
CID 64528200
5-methoxy-4-piperidin-1-ylpentan-1-amine
CID 103391620
3-pyrrolidin-1-yldecanoic acid
CID 64526772
3-piperidin-1-ylnonanoic acid
CID 64527594
butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791951
methyl 3-piperidin-1-ylpentanoate
CID 14178339
2-(azocan-1-yl)nonan-1-amine
CID 43130470
butyl 7-aminoheptanoate
CID 20502898
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
4,7-diaminoheptyl undecanoate
CID 87299658
butyl 2-(piperidin-1-ylamino)acetate
CID 83013770
1-octan-4-ylazonane
CID 123427772

Frequently Asked Questions

What is the IUPAC name of butyl 6-amino-3-pyrrolidin-1-ylhexanoate?
The IUPAC name of butyl 6-amino-3-pyrrolidin-1-ylhexanoate (CID 66819869) is butyl 6-amino-3-pyrrolidin-1-ylhexanoate.
What is the SMILES notation for butyl 6-amino-3-pyrrolidin-1-ylhexanoate?
The canonical SMILES for butyl 6-amino-3-pyrrolidin-1-ylhexanoate is CCCCOC(=O)CC(CCCN)N1CCCC1.
What is the InChIKey of butyl 6-amino-3-pyrrolidin-1-ylhexanoate?
The InChIKey is NKCJTGGIUWJPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-2-3-11-18-14(17)12-13(7-6-8-15)16-9-4-5-10-16/h13H,2-12,15H2,1H3.
What are the key properties of butyl 6-amino-3-pyrrolidin-1-ylhexanoate?
butyl 6-amino-3-pyrrolidin-1-ylhexanoate has a molecular weight of 256.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-amino-3-pyrrolidin-1-ylhexanoate is sourced from PubChem (CID 66819869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).