benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

C26H29NO5S — CID 69433308

IUPACbenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H29NO5S/c1-26(2,3)32-22-16-24(25(28)31-18-19-9-5-4-6-10-19)27(17-22)33(29,30)23-14-13-20-11-7-8-12-21(20)15-23/h4-15,22,24H,16-18H2,1-3H3/t22-,24+/m1/s1
InChIKeyKHVWKRQPQJRDML-VWNXMTODSA-N
MW467.59 g/mol
LogP4.53
Rot. Bonds6

About benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 69433308) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID69433308
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H29NO5S/c1-26(2,3)32-22-16-24(25(28)31-18-19-9-5-4-6-10-19)27(17-22)33(29,30)23-14-13-20-11-7-8-12-21(20)15-23/h4-15,22,24H,16-18H2,1-3H3/t22-,24+/m1/s1
InChIKeyKHVWKRQPQJRDML-VWNXMTODSA-N
XLogP4.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (CID 69433308) is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is CC(C)(C)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is KHVWKRQPQJRDML-VWNXMTODSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-26(2,3)32-22-16-24(25(28)31-18-19-9-5-4-6-10-19)27(17-22)33(29,30)23-14-13-20-11-7-8-12-21(20)15-23/h4-15,22,24H,16-18H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69433308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).