tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate

C22H27FN2O7S — CID 142424310

IUPACtert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1cccc(NS(=O)(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H27FN2O7S/c1-22(2,3)31-21(26)25-13-19(29-4)20(14-25)30-18-7-5-6-16(12-18)24-33(27,28)32-17-10-8-15(23)9-11-17/h5-12,19-20,24H,13-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyDOTVZTFGGQRYGT-WOJBJXKFSA-N
MW482.53 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 142424310) has the molecular formula C22H27FN2O7S and a molecular weight of 482.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate
PubChem CID142424310
Molecular FormulaC22H27FN2O7S
Molecular Weight482.53 g/mol
Exact Mass482.15
IUPAC Nametert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1cccc(NS(=O)(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H27FN2O7S/c1-22(2,3)31-21(26)25-13-19(29-4)20(14-25)30-18-7-5-6-16(12-18)24-33(27,28)32-17-10-8-15(23)9-11-17/h5-12,19-20,24H,13-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyDOTVZTFGGQRYGT-WOJBJXKFSA-N
XLogP3.57
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 4-[(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 126508345
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate (CID 142424310) is tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1cccc(NS(=O)(=O)Oc2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is DOTVZTFGGQRYGT-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27FN2O7S/c1-22(2,3)31-21(26)25-13-19(29-4)20(14-25)30-18-7-5-6-16(12-18)24-33(27,28)32-17-10-8-15(23)9-11-17/h5-12,19-20,24H,13-14H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142424310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).