tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C32H49N3O5 — CID 123513393

IUPACtert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESC=CN(C(=CCCCC)C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C)C(C)c1ccccc1C(C)(C)O
InChIInChI=1S/C32H49N3O5/c1-9-11-12-17-27(34(10-2)23(3)24-15-13-14-16-25(24)32(7,8)38)29(36)33-19-18-26-28(22-33)39-21-20-35(26)30(37)40-31(4,5)6/h10,13-17,23,26,28,38H,2,9,11-12,18-22H2,1,3-8H3
InChIKeyNSTXGGFPLLFWCM-UHFFFAOYSA-N
MW555.76 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 123513393) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID123513393
Molecular FormulaC32H49N3O5
Molecular Weight555.76 g/mol
Exact Mass555.37
IUPAC Nametert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESC=CN(C(=CCCCC)C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C)C(C)c1ccccc1C(C)(C)O
InChIInChI=1S/C32H49N3O5/c1-9-11-12-17-27(34(10-2)23(3)24-15-13-14-16-25(24)32(7,8)38)29(36)33-19-18-26-28(22-33)39-21-20-35(26)30(37)40-31(4,5)6/h10,13-17,23,26,28,38H,2,9,11-12,18-22H2,1,3-8H3
InChIKeyNSTXGGFPLLFWCM-UHFFFAOYSA-N
XLogP5.73
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123403365
tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
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tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
CID 158329791
CID 158329791
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
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tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
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CID 71305956
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 123513393) is tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is C=CN(C(=CCCCC)C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C)C(C)c1ccccc1C(C)(C)O.
What is the InChIKey of tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is NSTXGGFPLLFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-9-11-12-17-27(34(10-2)23(3)24-15-13-14-16-25(24)32(7,8)38)29(36)33-19-18-26-28(22-33)39-21-20-35(26)30(37)40-31(4,5)6/h10,13-17,23,26,28,38H,2,9,11-12,18-22H2,1,3-8H3.
What are the key properties of tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 555.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 123513393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).