ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate

C15H27NO3S — CID 164681560

IUPACethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN([S@@](=O)C(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C15H27NO3S/c1-7-19-14(17)12-8-9-16(13(12)10-11(2)3)20(18)15(4,5)6/h8,11,13H,7,9-10H2,1-6H3/t13-,20-/m0/s1
InChIKeyRXOWMGAANXVHBD-RBZFPXEDSA-N
MW301.45 g/mol
LogP2.67
Rot. Bonds5

About ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate

ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 164681560) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID164681560
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN([S@@](=O)C(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C15H27NO3S/c1-7-19-14(17)12-8-9-16(13(12)10-11(2)3)20(18)15(4,5)6/h8,11,13H,7,9-10H2,1-6H3/t13-,20-/m0/s1
InChIKeyRXOWMGAANXVHBD-RBZFPXEDSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate (CID 164681560) is ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN([S@@](=O)C(C)(C)C)[C@H]1CC(C)C.
What is the InChIKey of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is RXOWMGAANXVHBD-RBZFPXEDSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-7-19-14(17)12-8-9-16(13(12)10-11(2)3)20(18)15(4,5)6/h8,11,13H,7,9-10H2,1-6H3/t13-,20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 301.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 164681560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).