tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C19H22N2O4S — CID 156873975

IUPACtert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)25-18(24)21-9-5-8-15(21)17-20-14(11-26-17)16(23)12-6-4-7-13(22)10-12/h4,6-7,10-11,15,22H,5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyMFXVAPVOLYAYKB-HNNXBMFYSA-N
MW374.46 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 156873975) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID156873975
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nametert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)25-18(24)21-9-5-8-15(21)17-20-14(11-26-17)16(23)12-6-4-7-13(22)10-12/h4,6-7,10-11,15,22H,5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyMFXVAPVOLYAYKB-HNNXBMFYSA-N
XLogP4.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 146158007
N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 167380255
tert-butyl N-[(2S)-1-[[(1S)-1-(cyclohexen-1-yl)-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 156735953
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
(3-hydroxyphenyl)-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
CID 138695861
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170429683
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
CID 155740786
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 156873975) is tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1.
What is the InChIKey of tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MFXVAPVOLYAYKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(2,3)25-18(24)21-9-5-8-15(21)17-20-14(11-26-17)16(23)12-6-4-7-13(22)10-12/h4,6-7,10-11,15,22H,5,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156873975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).