methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate

C12H22N2O3 — CID 168694101

IUPACmethyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCCCCN)C1
InChIInChI=1S/C12H22N2O3/c1-17-12(16)10-8-11(15)14(9-10)7-5-3-2-4-6-13/h10H,2-9,13H2,1H3
InChIKeyFOXOXABRXSPHAM-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.53
Rot. Bonds7

About methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694101) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694101
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCCCCN)C1
InChIInChI=1S/C12H22N2O3/c1-17-12(16)10-8-11(15)14(9-10)7-5-3-2-4-6-13/h10H,2-9,13H2,1H3
InChIKeyFOXOXABRXSPHAM-UHFFFAOYSA-N
XLogP0.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.53
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

methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
methyl 5-oxo-1-(3-triethoxysilylpropyl)pyrrolidine-3-carboxylate
CID 3023550
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 159474598
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
methyl 1-[2-[3-ethyl-5-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]cyclohexyl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 139513691
N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 159265025
methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
CID 168694119
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
CID 168693255
methyl 1-(2-methylprop-2-enyl)-5-oxopyrrolidine-3-carboxylate
CID 168693022

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate (CID 168694101) is methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCCCCCN)C1.
What is the InChIKey of methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FOXOXABRXSPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-17-12(16)10-8-11(15)14(9-10)7-5-3-2-4-6-13/h10H,2-9,13H2,1H3.
What are the key properties of methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).