tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate

C19H23N3O4S — CID 90236324

IUPACtert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
SMILESCC1CC(c2ccncc2N=C=S)CC2C1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4S/c1-11-7-12(13-5-6-20-9-14(13)21-10-27)8-15-16(11)25-17(23)22(15)18(24)26-19(2,3)4/h5-6,9,11-12,15-16H,7-8H2,1-4H3
InChIKeyYKDCWFMPTXVUAP-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate

tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate (PubChem CID 90236324) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
PubChem CID90236324
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nametert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
SMILESCC1CC(c2ccncc2N=C=S)CC2C1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4S/c1-11-7-12(13-5-6-20-9-14(13)21-10-27)8-15-16(11)25-17(23)22(15)18(24)26-19(2,3)4/h5-6,9,11-12,15-16H,7-8H2,1-4H3
InChIKeyYKDCWFMPTXVUAP-UHFFFAOYSA-N
XLogP4.45
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 59226412
tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate
CID 123191999
tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
CID 89157826
[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid
CID 118523687
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233
tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162443734
tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 70644066
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627
tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 67346906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate?
The IUPAC name of tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate (CID 90236324) is tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate is CC1CC(c2ccncc2N=C=S)CC2C1OC(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate?
The InChIKey is YKDCWFMPTXVUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-11-7-12(13-5-6-20-9-14(13)21-10-27)8-15-16(11)25-17(23)22(15)18(24)26-19(2,3)4/h5-6,9,11-12,15-16H,7-8H2,1-4H3.
What are the key properties of tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate?
tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 90236324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).