tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate

C21H27N3O4S — CID 174555228

IUPACtert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1snc(C2CCCN(C(OC=O)c3ccccc3)C2)c1N
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)28-20(26)18-16(22)17(23-29-18)15-10-7-11-24(12-15)19(27-13-25)14-8-5-4-6-9-14/h4-6,8-9,13,15,19H,7,10-12,22H2,1-3H3
InChIKeyUTYSEOKGDMQJGV-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate

tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate (PubChem CID 174555228) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate
PubChem CID174555228
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1snc(C2CCCN(C(OC=O)c3ccccc3)C2)c1N
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)28-20(26)18-16(22)17(23-29-18)15-10-7-11-24(12-15)19(27-13-25)14-8-5-4-6-9-14/h4-6,8-9,13,15,19H,7,10-12,22H2,1-3H3
InChIKeyUTYSEOKGDMQJGV-UHFFFAOYSA-N
XLogP3.73
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3-carbonofluoridoylpiperidin-1-yl)-phenylmethyl] formate
CID 174926147
tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
CID 162050309
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
CID 162410126
CID 162410126
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 67444592
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
(3R)-1-methyl-5-oxo-N-[(R)-phenyl(thiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 94092118
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate (CID 174555228) is tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1snc(C2CCCN(C(OC=O)c3ccccc3)C2)c1N.
What is the InChIKey of tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate?
The InChIKey is UTYSEOKGDMQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2,3)28-20(26)18-16(22)17(23-29-18)15-10-7-11-24(12-15)19(27-13-25)14-8-5-4-6-9-14/h4-6,8-9,13,15,19H,7,10-12,22H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate?
tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-[1-[formyloxy(phenyl)methyl]piperidin-3-yl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 174555228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).