2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane

C23H43BrN2O8S2 — CID 161425758

IUPAC2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCBr.S.S
InChIInChI=1S/C13H22BrNO4.C10H17NO4.2H2S/c1-13(2,3)19-12(17)15-8-4-6-10(15)11(16)18-9-5-7-14;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;;/h10H,4-9H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13);2*1H2/t10-;7-;;/m00../s1
InChIKeyVXIKLELQMZIAQR-LRQIBIOQSA-N
MW619.64 g/mol
LogP4.41
Rot. Bonds5

About 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane

2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane (PubChem CID 161425758) has the molecular formula C23H43BrN2O8S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
PubChem CID161425758
Molecular FormulaC23H43BrN2O8S2
Molecular Weight619.64 g/mol
Exact Mass618.16
IUPAC Name2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCBr.S.S
InChIInChI=1S/C13H22BrNO4.C10H17NO4.2H2S/c1-13(2,3)19-12(17)15-8-4-6-10(15)11(16)18-9-5-7-14;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;;/h10H,4-9H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13);2*1H2/t10-;7-;;/m00../s1
InChIKeyVXIKLELQMZIAQR-LRQIBIOQSA-N
XLogP4.41
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099367
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
CID 155769942
CID 155769942
hydroxy-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-oxophosphanium
CID 21305756
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The IUPAC name of 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane (CID 161425758) is 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane.
What is the SMILES notation for 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The canonical SMILES for 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCBr.S.S.
What is the InChIKey of 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The InChIKey is VXIKLELQMZIAQR-LRQIBIOQSA-N. The full InChI is InChI=1S/C13H22BrNO4.C10H17NO4.2H2S/c1-13(2,3)19-12(17)15-8-4-6-10(15)11(16)18-9-5-7-14;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;;/h10H,4-9H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13);2*1H2/t10-;7-;;/m00../s1.
What are the key properties of 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane has a molecular weight of 619.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane is sourced from PubChem (CID 161425758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).