tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C14H19F3N2O5S — CID 172701138

IUPACtert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O3S.C2HF3O2/c1-11(2,3)17-10(15)14-6-4-12(16,8-14)9-13-5-7-18-9;3-2(4,5)1(6)7/h5,7,16H,4,6,8H2,1-3H3;(H,6,7)
InChIKeyCZDDPSSOIMPPDB-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 172701138) has the molecular formula C14H19F3N2O5S and a molecular weight of 384.38 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID172701138
Molecular FormulaC14H19F3N2O5S
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC Nametert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O3S.C2HF3O2/c1-11(2,3)17-10(15)14-6-4-12(16,8-14)9-13-5-7-18-9;3-2(4,5)1(6)7/h5,7,16H,4,6,8H2,1-3H3;(H,6,7)
InChIKeyCZDDPSSOIMPPDB-UHFFFAOYSA-N
XLogP2.60
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Hydroxy-4-(thiazol-2-yl)piperidine-1-carboxylic acid tert-butyl ester
CID 57423796
Tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 57855147
2-(1-(Tert-butoxycarbonyl)-3-(thiazol-2-yl)pyrrolidin-3-yloxy)acetic acid
CID 58513728
Tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(thiazol-2-yl)pyrrolidine-1-carboxylate
CID 58513752
Tert-butyl 3-(2-hydroxyethoxy)-3-(thiazol-2-yl)pyrrolidine-1-carboxylate
CID 58513754
Tert-butyl 3-hydroxy-3-(thiazol-2-yl)pyrrolidine-1-carboxylate
CID 59298225
tert-butyl (3S)-3-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 59543997
tert-butyl (3S)-3-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 59544006
3-Hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 66662004
tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 66752162
tert-butyl 3-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 66752759
Tert-buty 3-hydroxy-3-(5-iodothiazol-2-yl)pyrrolidine 1-carboxylate
CID 68721370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 172701138) is tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC(O)(c2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is CZDDPSSOIMPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.C2HF3O2/c1-11(2,3)17-10(15)14-6-4-12(16,8-14)9-13-5-7-18-9;3-2(4,5)1(6)7/h5,7,16H,4,6,8H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 384.38 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172701138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).