tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate

C14H26N2O2S — CID 102672017

IUPACtert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1SCCC1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O2S/c1-10-12(6-8-19-10)15-11-5-7-16(9-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyJSMXJWKPTCPABL-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 102672017) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
PubChem CID102672017
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1SCCC1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O2S/c1-10-12(6-8-19-10)15-11-5-7-16(9-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyJSMXJWKPTCPABL-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 107239329
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107255183
tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 129432896
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
CID 102672140
tert-butyl 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)pyrrolidine-1-carboxylate
CID 103820870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate (CID 102672017) is tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate is CC1SCCC1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JSMXJWKPTCPABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-10-12(6-8-19-10)15-11-5-7-16(9-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 286.44 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102672017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).