tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate

C18H24N4O3S — CID 170030630

IUPACtert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)C1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)22-8-11(19)12(9-22)20-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9,19H2,1-3H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyXPOAMBQMUDJXEY-PXYINDEMSA-N
MW376.48 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate (PubChem CID 170030630) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
PubChem CID170030630
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nametert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)C1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)22-8-11(19)12(9-22)20-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9,19H2,1-3H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyXPOAMBQMUDJXEY-PXYINDEMSA-N
XLogP2.59
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619
tert-butyl 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
tert-butyl (7S,8S)-7-amino-8-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-4-azaspiro[2.5]octane-4-carboxylate
CID 170031865
tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
CID 162761462
(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
CID 170379496
tert-butyl (3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepine-5-carboxylate
CID 170030685
CID 174090132
CID 174090132
tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate
CID 175839331
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 170031145
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 171787632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate (CID 170030630) is tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)C1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is XPOAMBQMUDJXEY-PXYINDEMSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)22-8-11(19)12(9-22)20-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9,19H2,1-3H3,(H,20,21)/t11-,12?/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170030630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).