tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate

C19H27NO5S — CID 16744456

IUPACtert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(O)C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27NO5S/c1-14(26(23,24)16-10-6-5-7-11-16)17(21)13-15-9-8-12-20(15)18(22)25-19(2,3)4/h5-7,10-11,15,17,21H,1,8-9,12-13H2,2-4H3/t15-,17?/m0/s1
InChIKeyMKJWHARHMFLKDJ-MYJWUSKBSA-N
MW381.49 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 16744456) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
PubChem CID16744456
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(O)C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27NO5S/c1-14(26(23,24)16-10-6-5-7-11-16)17(21)13-15-9-8-12-20(15)18(22)25-19(2,3)4/h5-7,10-11,15,17,21H,1,8-9,12-13H2,2-4H3/t15-,17?/m0/s1
InChIKeyMKJWHARHMFLKDJ-MYJWUSKBSA-N
XLogP3.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
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tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (CID 16744456) is tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is C=C(C(O)C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is MKJWHARHMFLKDJ-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-14(26(23,24)16-10-6-5-7-11-16)17(21)13-15-9-8-12-20(15)18(22)25-19(2,3)4/h5-7,10-11,15,17,21H,1,8-9,12-13H2,2-4H3/t15-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16744456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).