tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate

C19H23NO4S — CID 124566602

IUPACtert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](O)(c2ccsc2-c2ccccc2O)C1
InChIInChI=1S/C19H23NO4S/c1-18(2,3)24-17(22)20-10-9-19(23,12-20)14-8-11-25-16(14)13-6-4-5-7-15(13)21/h4-8,11,21,23H,9-10,12H2,1-3H3/t19-/m1/s1
InChIKeyGKYVFBVUIZKTPT-LJQANCHMSA-N
MW361.46 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate (PubChem CID 124566602) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate
PubChem CID124566602
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nametert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](O)(c2ccsc2-c2ccccc2O)C1
InChIInChI=1S/C19H23NO4S/c1-18(2,3)24-17(22)20-10-9-19(23,12-20)14-8-11-25-16(14)13-6-4-5-7-15(13)21/h4-8,11,21,23H,9-10,12H2,1-3H3/t19-/m1/s1
InChIKeyGKYVFBVUIZKTPT-LJQANCHMSA-N
XLogP3.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
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tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
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tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
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tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
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tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
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tert-butyl 5-hydroxyspiro[benzo[c]fluorene-7,4'-piperidine]-1'-carboxylate
CID 20721538
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
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CID 99872278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate (CID 124566602) is tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](O)(c2ccsc2-c2ccccc2O)C1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is GKYVFBVUIZKTPT-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-18(2,3)24-17(22)20-10-9-19(23,12-20)14-8-11-25-16(14)13-6-4-5-7-15(13)21/h4-8,11,21,23H,9-10,12H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124566602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).