tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate

C21H28F3N3O3S — CID 67507391

IUPACtert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(29)27-12-16(10-17(27)18(28)26-8-9-31-13-26)25-11-14-4-6-15(7-5-14)21(22,23)24/h4-7,16-17,25H,8-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyQOXLAVHXNHQNAG-IRXDYDNUSA-N
MW459.53 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate (PubChem CID 67507391) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate
PubChem CID67507391
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Nametert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(29)27-12-16(10-17(27)18(28)26-8-9-31-13-26)25-11-14-4-6-15(7-5-14)21(22,23)24/h4-7,16-17,25H,8-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyQOXLAVHXNHQNAG-IRXDYDNUSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
tert-butyl (2S,4S)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507128
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506437
tert-butyl (2S,4S)-4-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate (CID 67507391) is tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The InChIKey is QOXLAVHXNHQNAG-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(29)27-12-16(10-17(27)18(28)26-8-9-31-13-26)25-11-14-4-6-15(7-5-14)21(22,23)24/h4-7,16-17,25H,8-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).