tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate

C17H20ClN3O3S — CID 71629390

IUPACtert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)c2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C17H20ClN3O3S/c1-17(2,3)24-16(22)21-9-8-11(10-21)25(23)15-14(18)19-12-6-4-5-7-13(12)20-15/h4-7,11H,8-10H2,1-3H3/t11-,25?/m0/s1
InChIKeyNJUPTAMHAZMHHF-FAPJJIHTSA-N
MW381.89 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate (PubChem CID 71629390) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
PubChem CID71629390
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Nametert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)c2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C17H20ClN3O3S/c1-17(2,3)24-16(22)21-9-8-11(10-21)25(23)15-14(18)19-12-6-4-5-7-13(12)20-15/h4-7,11H,8-10H2,1-3H3/t11-,25?/m0/s1
InChIKeyNJUPTAMHAZMHHF-FAPJJIHTSA-N
XLogP3.40
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631274
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
CID 97170970
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate (CID 71629390) is tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](S(=O)c2nc3ccccc3nc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The InChIKey is NJUPTAMHAZMHHF-FAPJJIHTSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-17(2,3)24-16(22)21-9-8-11(10-21)25(23)15-14(18)19-12-6-4-5-7-13(12)20-15/h4-7,11H,8-10H2,1-3H3/t11-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate has a molecular weight of 381.89 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71629390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).