tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C19H22FN3O3S — CID 170987258

IUPACtert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)26-18(25)23-9-8-13(11-23)16(24)22-17-21-10-15(27-17)12-4-6-14(20)7-5-12/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,22,24)/t13-/m0/s1
InChIKeyMESDZTQPVOSCRB-ZDUSSCGKSA-N
MW391.47 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 170987258) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID170987258
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Nametert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H22FN3O3S/c1-19(2,3)26-18(25)23-9-8-13(11-23)16(24)22-17-21-10-15(27-17)12-4-6-14(20)7-5-12/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,22,24)/t13-/m0/s1
InChIKeyMESDZTQPVOSCRB-ZDUSSCGKSA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
(3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980355
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 118980447
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 46657166
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868
1-cyclopropyl-N-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 167847958
N-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405192
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46525028

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 170987258) is tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc(-c3ccc(F)cc3)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MESDZTQPVOSCRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-19(2,3)26-18(25)23-9-8-13(11-23)16(24)22-17-21-10-15(27-17)12-4-6-14(20)7-5-12/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,22,24)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170987258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).