butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate

C12H22N2O4S — CID 57231293

IUPACbutyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1(O)CCCN1C(=O)SCCN
InChIInChI=1S/C12H22N2O4S/c1-2-3-8-18-10(15)12(17)5-4-7-14(12)11(16)19-9-6-13/h17H,2-9,13H2,1H3
InChIKeyZZPMDNPTUGAYMB-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.93
Rot. Bonds6

About butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate

butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate (PubChem CID 57231293) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate
PubChem CID57231293
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Namebutyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1(O)CCCN1C(=O)SCCN
InChIInChI=1S/C12H22N2O4S/c1-2-3-8-18-10(15)12(17)5-4-7-14(12)11(16)19-9-6-13/h17H,2-9,13H2,1H3
InChIKeyZZPMDNPTUGAYMB-UHFFFAOYSA-N
XLogP0.93
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)-2,4-dihydroxypyrrolidine-2-carboxylate
CID 54159428
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
butyl 3-methylazetidine-3-carboxylate
CID 174909685
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate (CID 57231293) is butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)C1(O)CCCN1C(=O)SCCN.
What is the InChIKey of butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZZPMDNPTUGAYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-2-3-8-18-10(15)12(17)5-4-7-14(12)11(16)19-9-6-13/h17H,2-9,13H2,1H3.
What are the key properties of butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate?
butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 57231293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).