(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H29NO7S — CID 87666367

IUPAC(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCS(=O)(=O)O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO7S/c1-5-6-7-8-9-25(21,22)24-12-10-13(14(18)19)17(11-12)15(20)23-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyHZWSDBLHHDTARS-STQMWFEESA-N
MW379.48 g/mol
LogP2.38
Rot. Bonds8

About (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 87666367) has the molecular formula C16H29NO7S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID87666367
Molecular FormulaC16H29NO7S
Molecular Weight379.48 g/mol
Exact Mass379.17
IUPAC Name(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCS(=O)(=O)O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO7S/c1-5-6-7-8-9-25(21,22)24-12-10-13(14(18)19)17(11-12)15(20)23-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyHZWSDBLHHDTARS-STQMWFEESA-N
XLogP2.38
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 87666367) is (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCCCS(=O)(=O)O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HZWSDBLHHDTARS-STQMWFEESA-N. The full InChI is InChI=1S/C16H29NO7S/c1-5-6-7-8-9-25(21,22)24-12-10-13(14(18)19)17(11-12)15(20)23-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87666367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).