tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate

C14H28N2O2S — CID 106639321

IUPACtert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCSC(C)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O2S/c1-11(19-5)9-15-10-12-7-6-8-16(12)13(17)18-14(2,3)4/h11-12,15H,6-10H2,1-5H3
InChIKeyPZZXOFRAVKZJPQ-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106639321) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106639321
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Nametert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCSC(C)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O2S/c1-11(19-5)9-15-10-12-7-6-8-16(12)13(17)18-14(2,3)4/h11-12,15H,6-10H2,1-5H3
InChIKeyPZZXOFRAVKZJPQ-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636931
tert-butyl 2-[(2-methylbutylamino)methyl]piperidine-1-carboxylate
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tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]piperidine-1-carboxylate
CID 107151646
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
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tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106275152
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106427113
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate (CID 106639321) is tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate is CSC(C)CNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PZZXOFRAVKZJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-11(19-5)9-15-10-12-7-6-8-16(12)13(17)18-14(2,3)4/h11-12,15H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 288.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).