tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate

C15H25NO3S — CID 115535772

IUPACtert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CCCCS1
InChIInChI=1S/C15H25NO3S/c1-15(2,3)19-14(18)11-7-6-9-16(11)13(17)12-8-4-5-10-20-12/h11-12H,4-10H2,1-3H3/t11-,12?/m0/s1
InChIKeyHDELHPBAFGVVAY-PXYINDEMSA-N
MW299.44 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 115535772) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID115535772
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nametert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CCCCS1
InChIInChI=1S/C15H25NO3S/c1-15(2,3)19-14(18)11-7-6-9-16(11)13(17)12-8-4-5-10-20-12/h11-12H,4-10H2,1-3H3/t11-,12?/m0/s1
InChIKeyHDELHPBAFGVVAY-PXYINDEMSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594021
1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594408
(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
CID 80594026
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977117
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
CID 81003380
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate (CID 115535772) is tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CCCCS1.
What is the InChIKey of tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is HDELHPBAFGVVAY-PXYINDEMSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-15(2,3)19-14(18)11-7-6-9-16(11)13(17)12-8-4-5-10-20-12/h11-12H,4-10H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 299.44 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115535772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).