diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate

C12H22N2O4 — CID 59451023

IUPACdiethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(CCN)C[C@H]1C(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-3-17-11(15)9-7-14(6-5-13)8-10(9)12(16)18-4-2/h9-10H,3-8,13H2,1-2H3/t9-,10+
InChIKeyDTGKZFKEMGZMAU-AOOOYVTPSA-N
MW258.32 g/mol
LogP-0.38
Rot. Bonds6

About diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate

diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 59451023) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
PubChem CID59451023
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namediethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(CCN)C[C@H]1C(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-3-17-11(15)9-7-14(6-5-13)8-10(9)12(16)18-4-2/h9-10H,3-8,13H2,1-2H3/t9-,10+
InChIKeyDTGKZFKEMGZMAU-AOOOYVTPSA-N
XLogP-0.38
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
methyl 3-(2-aminoethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071449
ethyl 1-(cyclobutylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 167433190
ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
CID 59454193
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 4-ethyl-1-oxidopyrrolidine-3-carboxylate
CID 88508126
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate (CID 59451023) is diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate is CCOC(=O)[C@H]1CN(CCN)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is DTGKZFKEMGZMAU-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-17-11(15)9-7-14(6-5-13)8-10(9)12(16)18-4-2/h9-10H,3-8,13H2,1-2H3/t9-,10+.
What are the key properties of diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate?
diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 258.32 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 59451023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).