tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate

C23H31Cl3N2O4 — CID 102157337

IUPACtert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate
SMILESC=CCOc1ccc(C(C)(C)C)cc1[C@@H]1N=C(C(Cl)(Cl)Cl)OC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31Cl3N2O4/c1-8-11-30-17-10-9-14(21(2,3)4)12-15(17)18-16(27-20(29)32-22(5,6)7)13-31-19(28-18)23(24,25)26/h8-10,12,16,18H,1,11,13H2,2-7H3,(H,27,29)/t16-,18+/m1/s1
InChIKeyANOBLTXQBFGLPD-AEFFLSMTSA-N
MW505.87 g/mol
LogP6.28
Rot. Bonds5

About tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate

tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate (PubChem CID 102157337) has the molecular formula C23H31Cl3N2O4 and a molecular weight of 505.87 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate
PubChem CID102157337
Molecular FormulaC23H31Cl3N2O4
Molecular Weight505.87 g/mol
Exact Mass504.13
IUPAC Nametert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate
SMILESC=CCOc1ccc(C(C)(C)C)cc1[C@@H]1N=C(C(Cl)(Cl)Cl)OC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31Cl3N2O4/c1-8-11-30-17-10-9-14(21(2,3)4)12-15(17)18-16(27-20(29)32-22(5,6)7)13-31-19(28-18)23(24,25)26/h8-10,12,16,18H,1,11,13H2,2-7H3,(H,27,29)/t16-,18+/m1/s1
InChIKeyANOBLTXQBFGLPD-AEFFLSMTSA-N
XLogP6.28
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate (CID 102157337) is tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate is C=CCOc1ccc(C(C)(C)C)cc1[C@@H]1N=C(C(Cl)(Cl)Cl)OC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate?
The InChIKey is ANOBLTXQBFGLPD-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H31Cl3N2O4/c1-8-11-30-17-10-9-14(21(2,3)4)12-15(17)18-16(27-20(29)32-22(5,6)7)13-31-19(28-18)23(24,25)26/h8-10,12,16,18H,1,11,13H2,2-7H3,(H,27,29)/t16-,18+/m1/s1.
What are the key properties of tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate?
tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate has a molecular weight of 505.87 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-4-(5-tert-butyl-2-prop-2-enoxyphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-5-yl]carbamate is sourced from PubChem (CID 102157337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).