tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate

C12H24N2O2S — CID 66564538

IUPACtert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCCN)C1
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-6-4-10(8-14)9-17-7-5-13/h10H,4-9,13H2,1-3H3
InChIKeyOYNRIYYXTOECBG-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 66564538) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID66564538
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Nametert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCCN)C1
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-6-4-10(8-14)9-17-7-5-13/h10H,4-9,13H2,1-3H3
InChIKeyOYNRIYYXTOECBG-UHFFFAOYSA-N
XLogP1.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
CID 125449059
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 66564538) is tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSCCN)C1.
What is the InChIKey of tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is OYNRIYYXTOECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)14-6-4-10(8-14)9-17-7-5-13/h10H,4-9,13H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 260.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).