tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate

C14H26N2O2S — CID 86609366

IUPACtert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC2CCSCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-7-4-12(10-16)15-11-5-8-19-9-6-11/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyIOQGUEWBJGVKJS-LBPRGKRZSA-N
MW286.44 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate (PubChem CID 86609366) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
PubChem CID86609366
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nametert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC2CCSCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-7-4-12(10-16)15-11-5-8-19-9-6-11/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyIOQGUEWBJGVKJS-LBPRGKRZSA-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

Analyze tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 107239329
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
CID 99718881
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-[(3-propan-2-ylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 107448863
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate (CID 86609366) is tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC2CCSCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is IOQGUEWBJGVKJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-14(2,3)18-13(17)16-7-4-12(10-16)15-11-5-8-19-9-6-11/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(thian-4-ylamino)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 (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86609366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).