tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C24H27F2N3O4S — CID 90068823

IUPACtert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2cc(F)ccc2F)C1
InChIInChI=1S/C24H27F2N3O4S/c1-23(2,3)33-22(32)29-12-16(13-30)24(14-29,18-11-17(25)9-10-19(18)26)28-21(34)27-20(31)15-7-5-4-6-8-15/h4-11,16,30H,12-14H2,1-3H3,(H2,27,28,31,34)/t16-,24-/m0/s1
InChIKeyBHXJNDDGVYWLMP-FYSMJZIKSA-N
MW491.56 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90068823) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID90068823
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC Nametert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2cc(F)ccc2F)C1
InChIInChI=1S/C24H27F2N3O4S/c1-23(2,3)33-22(32)29-12-16(13-30)24(14-29,18-11-17(25)9-10-19(18)26)28-21(34)27-20(31)15-7-5-4-6-8-15/h4-11,16,30H,12-14H2,1-3H3,(H2,27,28,31,34)/t16-,24-/m0/s1
InChIKeyBHXJNDDGVYWLMP-FYSMJZIKSA-N
XLogP3.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169078360
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
CID 71661820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 90068823) is tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2cc(F)ccc2F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BHXJNDDGVYWLMP-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-23(2,3)33-22(32)29-12-16(13-30)24(14-29,18-11-17(25)9-10-19(18)26)28-21(34)27-20(31)15-7-5-4-6-8-15/h4-11,16,30H,12-14H2,1-3H3,(H2,27,28,31,34)/t16-,24-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90068823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).