tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate

C19H27NO5S — CID 10619850

IUPACtert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(S(=O)(=O)c2ccccc2)CCN(C(=O)OC(C)(C)C)[C@@H]1CO
InChIInChI=1S/C19H27NO5S/c1-5-11-19(26(23,24)15-9-7-6-8-10-15)12-13-20(16(19)14-21)17(22)25-18(2,3)4/h5-10,16,21H,1,11-14H2,2-4H3/t16-,19+/m1/s1
InChIKeyPDFPFXVIKXTIJM-APWZRJJASA-N
MW381.49 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 10619850) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID10619850
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(S(=O)(=O)c2ccccc2)CCN(C(=O)OC(C)(C)C)[C@@H]1CO
InChIInChI=1S/C19H27NO5S/c1-5-11-19(26(23,24)15-9-7-6-8-10-15)12-13-20(16(19)14-21)17(22)25-18(2,3)4/h5-10,16,21H,1,11-14H2,2-4H3/t16-,19+/m1/s1
InChIKeyPDFPFXVIKXTIJM-APWZRJJASA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748
tert-butyl (3S)-2-hydroxy-3-methyl-3-prop-2-enylpiperidine-1-carboxylate
CID 155131478
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate (CID 10619850) is tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@]1(S(=O)(=O)c2ccccc2)CCN(C(=O)OC(C)(C)C)[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is PDFPFXVIKXTIJM-APWZRJJASA-N. The full InChI is InChI=1S/C19H27NO5S/c1-5-11-19(26(23,24)15-9-7-6-8-10-15)12-13-20(16(19)14-21)17(22)25-18(2,3)4/h5-10,16,21H,1,11-14H2,2-4H3/t16-,19+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10619850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).