tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate

C14H27NO3S — CID 22860063

IUPACtert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)SCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-10(2)19-9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h10-12,16H,6-9H2,1-5H3/t11-,12?/m0/s1
InChIKeyRCDQHOYALGQDAD-PXYINDEMSA-N
MW289.44 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate (PubChem CID 22860063) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate
PubChem CID22860063
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)SCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-10(2)19-9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h10-12,16H,6-9H2,1-5H3/t11-,12?/m0/s1
InChIKeyRCDQHOYALGQDAD-PXYINDEMSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate (CID 22860063) is tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate is CC(C)SCC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate?
The InChIKey is RCDQHOYALGQDAD-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10(2)19-9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h10-12,16H,6-9H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate has a molecular weight of 289.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22860063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).