tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate

C15H30N2O2S — CID 175363176

IUPACtert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1(SCN)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-5-6-7-9-15(20-12-16)10-8-11-17(15)13(18)19-14(2,3)4/h5-12,16H2,1-4H3
InChIKeyNJYGVTYOUJMVQN-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate

tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate (PubChem CID 175363176) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate
PubChem CID175363176
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1(SCN)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-5-6-7-9-15(20-12-16)10-8-11-17(15)13(18)19-14(2,3)4/h5-12,16H2,1-4H3
InChIKeyNJYGVTYOUJMVQN-UHFFFAOYSA-N
XLogP3.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate (CID 175363176) is tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate is CCCCCC1(SCN)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate?
The InChIKey is NJYGVTYOUJMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-5-6-7-9-15(20-12-16)10-8-11-17(15)13(18)19-14(2,3)4/h5-12,16H2,1-4H3.
What are the key properties of tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate has a molecular weight of 302.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethylsulfanyl)-2-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175363176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).