tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate

C15H20N2O3S — CID 15642224

IUPACtert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2ccccc2N)CC1=O
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-9-10(8-13(17)18)21-12-7-5-4-6-11(12)16/h4-7,10H,8-9,16H2,1-3H3
InChIKeyZZUXFATVQCKMCD-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 15642224) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate
PubChem CID15642224
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2ccccc2N)CC1=O
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-9-10(8-13(17)18)21-12-7-5-4-6-11(12)16/h4-7,10H,8-9,16H2,1-3H3
InChIKeyZZUXFATVQCKMCD-UHFFFAOYSA-N
XLogP2.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
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tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
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tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
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CID 74343675
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
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CID 166441567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate (CID 15642224) is tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2ccccc2N)CC1=O.
What is the InChIKey of tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is ZZUXFATVQCKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-9-10(8-13(17)18)21-12-7-5-4-6-11(12)16/h4-7,10H,8-9,16H2,1-3H3.
What are the key properties of tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 15642224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).