tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate

C14H27NO2S — CID 103773649

IUPACtert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
SMILESCCSCCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2S/c1-5-18-11-7-10-15-9-6-8-12(15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNRNNULVRDUCTGV-LBPRGKRZSA-N
MW273.44 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate (PubChem CID 103773649) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
PubChem CID103773649
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nametert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
SMILESCCSCCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2S/c1-5-18-11-7-10-15-9-6-8-12(15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNRNNULVRDUCTGV-LBPRGKRZSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-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 (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate (CID 103773649) is tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate is CCSCCCN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is NRNNULVRDUCTGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-18-11-7-10-15-9-6-8-12(15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 273.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).