ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate

C22H33NO7S — CID 91547682

IUPACditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C22H33NO7S/c1-21(2,3)29-19(25)17-8-7-13-23(20(26)30-22(4,5)6)18(17)14-31(27,28)16-11-9-15(24)10-12-16/h9-12,17-18,24H,7-8,13-14H2,1-6H3/t17-,18?/m0/s1
InChIKeyXLDVDVNFTOUNAK-ZENAZSQFSA-N
MW455.57 g/mol
LogP3.52
Rot. Bonds4

About ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate

ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate (PubChem CID 91547682) has the molecular formula C22H33NO7S and a molecular weight of 455.57 g/mol. Its IUPAC name is ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate
PubChem CID91547682
Molecular FormulaC22H33NO7S
Molecular Weight455.57 g/mol
Exact Mass455.20
IUPAC Nameditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C22H33NO7S/c1-21(2,3)29-19(25)17-8-7-13-23(20(26)30-22(4,5)6)18(17)14-31(27,28)16-11-9-15(24)10-12-16/h9-12,17-18,24H,7-8,13-14H2,1-6H3/t17-,18?/m0/s1
InChIKeyXLDVDVNFTOUNAK-ZENAZSQFSA-N
XLogP3.52
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate (CID 91547682) is ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate?
The InChIKey is XLDVDVNFTOUNAK-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H33NO7S/c1-21(2,3)29-19(25)17-8-7-13-23(20(26)30-22(4,5)6)18(17)14-31(27,28)16-11-9-15(24)10-12-16/h9-12,17-18,24H,7-8,13-14H2,1-6H3/t17-,18?/m0/s1.
What are the key properties of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate?
ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate has a molecular weight of 455.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 91547682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).