tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate

C14H26N2O2S — CID 75504138

IUPACtert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCSC2)C1
InChIInChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-6-4-11(9-16)8-15-12-5-7-19-10-12/h11-12,15H,4-10H2,1-3H3
InChIKeyUSVCJYRSTMCSIH-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 75504138) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID75504138
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCSC2)C1
InChIInChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-6-4-11(9-16)8-15-12-5-7-19-10-12/h11-12,15H,4-10H2,1-3H3
InChIKeyUSVCJYRSTMCSIH-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
CID 103782872
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 115735719
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate (CID 75504138) is tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CCSC2)C1.
What is the InChIKey of tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is USVCJYRSTMCSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-6-4-11(9-16)8-15-12-5-7-19-10-12/h11-12,15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 286.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75504138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).