tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate

C14H26N2O2S — CID 107239329

IUPACtert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1CC(NC2CCN(C(=O)OC(C)(C)C)C2)CS1
InChIInChI=1S/C14H26N2O2S/c1-10-7-12(9-19-10)15-11-5-6-16(8-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyBTZFQWIIPCAGOT-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 107239329) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
PubChem CID107239329
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1CC(NC2CCN(C(=O)OC(C)(C)C)C2)CS1
InChIInChI=1S/C14H26N2O2S/c1-10-7-12(9-19-10)15-11-5-6-16(8-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyBTZFQWIIPCAGOT-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 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 107244892
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate
CID 107244189
tert-butyl 3-[(3-propan-2-ylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 107448863
tert-butyl 3-[(2,6-dimethylpiperidin-1-yl)amino]pyrrolidine-1-carboxylate
CID 83010236
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate (CID 107239329) is tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate is CC1CC(NC2CCN(C(=O)OC(C)(C)C)C2)CS1.
What is the InChIKey of tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BTZFQWIIPCAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-10-7-12(9-19-10)15-11-5-6-16(8-11)13(17)18-14(2,3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-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-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).