1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate

C16H30N2O5S — CID 124880632

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](NCC[S@@](=O)CC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-6-22-14(19)13-12(17-9-11-24(21)7-2)8-10-18(13)15(20)23-16(3,4)5/h12-13,17H,6-11H2,1-5H3/t12-,13-,24-/m0/s1
InChIKeyOPTQCTDEYYRVBB-ORPWPGRKSA-N
MW362.49 g/mol
LogP1.29
Rot. Bonds7

About 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 124880632) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID124880632
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](NCC[S@@](=O)CC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-6-22-14(19)13-12(17-9-11-24(21)7-2)8-10-18(13)15(20)23-16(3,4)5/h12-13,17H,6-11H2,1-5H3/t12-,13-,24-/m0/s1
InChIKeyOPTQCTDEYYRVBB-ORPWPGRKSA-N
XLogP1.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate (CID 124880632) is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](NCC[S@@](=O)CC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is OPTQCTDEYYRVBB-ORPWPGRKSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-6-22-14(19)13-12(17-9-11-24(21)7-2)8-10-18(13)15(20)23-16(3,4)5/h12-13,17H,6-11H2,1-5H3/t12-,13-,24-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 362.49 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[2-[(S)-ethylsulfinyl]ethylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124880632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).