tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate

C23H39N3O3S — CID 156639202

IUPACtert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(N[S@@](=O)C(C)(C)C)c2ccccn2)CC1(C)C
InChIInChI=1S/C23H39N3O3S/c1-21(2,3)29-20(27)26-16-17(15-23(26,7)8)12-13-19(18-11-9-10-14-24-18)25-30(28)22(4,5)6/h9-11,14,17,19,25H,12-13,15-16H2,1-8H3/t17-,19?,30-/m0/s1
InChIKeyUTXVMENQORJDSE-LJMKLUPOSA-N
MW437.65 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 156639202) has the molecular formula C23H39N3O3S and a molecular weight of 437.65 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID156639202
Molecular FormulaC23H39N3O3S
Molecular Weight437.65 g/mol
Exact Mass437.27
IUPAC Nametert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(N[S@@](=O)C(C)(C)C)c2ccccn2)CC1(C)C
InChIInChI=1S/C23H39N3O3S/c1-21(2,3)29-20(27)26-16-17(15-23(26,7)8)12-13-19(18-11-9-10-14-24-18)25-30(28)22(4,5)6/h9-11,14,17,19,25H,12-13,15-16H2,1-8H3/t17-,19?,30-/m0/s1
InChIKeyUTXVMENQORJDSE-LJMKLUPOSA-N
XLogP4.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167605202
tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
CID 167684511
2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167601094
CID 156639620
CID 156639620
2-bromo-5-tert-butylpyridine;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl (4S)-4-[3-(5-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl N-(5-tert-butyl-2-pyridinyl)carbamate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;5-tert-butylpyridin-2-amine
CID 167623617
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167654247
2-bromo-4-tert-butylpyridine;tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;4-tert-butyl-2-chloropyridine;4-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine;6-fluoropyridine-2-sulfonamide
CID 167591421
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 156639202) is tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(N[S@@](=O)C(C)(C)C)c2ccccn2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is UTXVMENQORJDSE-LJMKLUPOSA-N. The full InChI is InChI=1S/C23H39N3O3S/c1-21(2,3)29-20(27)26-16-17(15-23(26,7)8)12-13-19(18-11-9-10-14-24-18)25-30(28)22(4,5)6/h9-11,14,17,19,25H,12-13,15-16H2,1-8H3/t17-,19?,30-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 437.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156639202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).