tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate

C18H25N3O3S — CID 66848019

IUPACtert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC2COCC[C@]2(c2cccc(N)c2)S1
InChIInChI=1S/C18H25N3O3S/c1-17(2,3)24-16(22)21-15-20-10-13-11-23-8-7-18(13,25-15)12-5-4-6-14(19)9-12/h4-6,9,13H,7-8,10-11,19H2,1-3H3,(H,20,21,22)/t13?,18-/m1/s1
InChIKeyFFTPWOVITROFOR-PQJIZZRHSA-N
MW363.48 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate (PubChem CID 66848019) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate
PubChem CID66848019
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nametert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC2COCC[C@]2(c2cccc(N)c2)S1
InChIInChI=1S/C18H25N3O3S/c1-17(2,3)24-16(22)21-15-20-10-13-11-23-8-7-18(13,25-15)12-5-4-6-14(19)9-12/h4-6,9,13H,7-8,10-11,19H2,1-3H3,(H,20,21,22)/t13?,18-/m1/s1
InChIKeyFFTPWOVITROFOR-PQJIZZRHSA-N
XLogP3.13
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate (CID 66848019) is tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NCC2COCC[C@]2(c2cccc(N)c2)S1.
What is the InChIKey of tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate?
The InChIKey is FFTPWOVITROFOR-PQJIZZRHSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-17(2,3)24-16(22)21-15-20-10-13-11-23-8-7-18(13,25-15)12-5-4-6-14(19)9-12/h4-6,9,13H,7-8,10-11,19H2,1-3H3,(H,20,21,22)/t13?,18-/m1/s1.
What are the key properties of tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate has a molecular weight of 363.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 66848019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).