tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate

C12H25N3O2 — CID 130934068

IUPACtert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
SMILESCCNCC1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/C12H25N3O2/c1-5-14-6-9-7-15(8-10(9)13)11(16)17-12(2,3)4/h9-10,14H,5-8,13H2,1-4H3
InChIKeyUXYNQGVFYPBPFO-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.79
Rot. Bonds3

About tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate (PubChem CID 130934068) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
PubChem CID130934068
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
SMILESCCNCC1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/C12H25N3O2/c1-5-14-6-9-7-15(8-10(9)13)11(16)17-12(2,3)4/h9-10,14H,5-8,13H2,1-4H3
InChIKeyUXYNQGVFYPBPFO-UHFFFAOYSA-N
XLogP0.79
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-6-(ethylaminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175415692
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate (CID 130934068) is tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate is CCNCC1CN(C(=O)OC(C)(C)C)CC1N.
What is the InChIKey of tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is UXYNQGVFYPBPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-5-14-6-9-7-15(8-10(9)13)11(16)17-12(2,3)4/h9-10,14H,5-8,13H2,1-4H3.
What are the key properties of tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130934068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).