tert-butyl (3R)-3-aminothiolane-3-carboxylate

C9H17NO2S — CID 124868145

IUPACtert-butyl (3R)-3-aminothiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(N)CCSC1
InChIInChI=1S/C9H17NO2S/c1-8(2,3)12-7(11)9(10)4-5-13-6-9/h4-6,10H2,1-3H3/t9-/m0/s1
InChIKeyUSDHOZTZKUFSKR-VIFPVBQESA-N
MW203.31 g/mol
LogP1.16
Rot. Bonds1

About tert-butyl (3R)-3-aminothiolane-3-carboxylate

tert-butyl (3R)-3-aminothiolane-3-carboxylate (PubChem CID 124868145) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminothiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminothiolane-3-carboxylate
PubChem CID124868145
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nametert-butyl (3R)-3-aminothiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(N)CCSC1
InChIInChI=1S/C9H17NO2S/c1-8(2,3)12-7(11)9(10)4-5-13-6-9/h4-6,10H2,1-3H3/t9-/m0/s1
InChIKeyUSDHOZTZKUFSKR-VIFPVBQESA-N
XLogP1.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 67155743
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate
CID 84803204
tert-butyl N-[3-(aminomethyl)thiolan-3-yl]carbamate
CID 84795643
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
CID 67034878
tert-butyl 2-methylthiolane-2-carboxylate
CID 81450869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminothiolane-3-carboxylate?
The IUPAC name of tert-butyl (3R)-3-aminothiolane-3-carboxylate (CID 124868145) is tert-butyl (3R)-3-aminothiolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-aminothiolane-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-aminothiolane-3-carboxylate is CC(C)(C)OC(=O)[C@]1(N)CCSC1.
What is the InChIKey of tert-butyl (3R)-3-aminothiolane-3-carboxylate?
The InChIKey is USDHOZTZKUFSKR-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2,3)12-7(11)9(10)4-5-13-6-9/h4-6,10H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3R)-3-aminothiolane-3-carboxylate?
tert-butyl (3R)-3-aminothiolane-3-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminothiolane-3-carboxylate is sourced from PubChem (CID 124868145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).