tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C18H30N4O5 — CID 168819895

IUPACtert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CCCN=[N+]=[N-])CCO[C@H]2[C@H]1C(=O)CO
InChIInChI=1S/C18H30N4O5/c1-18(2,3)27-17(25)22-10-13-9-12(5-4-7-20-21-19)6-8-26-16(13)15(22)14(24)11-23/h12-13,15-16,23H,4-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyIOBIKGAHRDVOHP-OCVGTWLNSA-N
MW382.46 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 168819895) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
PubChem CID168819895
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CCCN=[N+]=[N-])CCO[C@H]2[C@H]1C(=O)CO
InChIInChI=1S/C18H30N4O5/c1-18(2,3)27-17(25)22-10-13-9-12(5-4-7-20-21-19)6-8-26-16(13)15(22)14(24)11-23/h12-13,15-16,23H,4-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyIOBIKGAHRDVOHP-OCVGTWLNSA-N
XLogP2.67
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate with MolForge

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Related Compounds

7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-(3-morpholin-4-ylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855848
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855846
7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 137487130
1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate
CID 54242216
tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 155631097
tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 91429754
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
7-O-tert-butyl 8-O-methyl 4-O-prop-2-enyl (5aS)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-4,7,8-tricarboxylate
CID 137487188
tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 169247167
tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 174087370
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 168819895) is tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CCCN=[N+]=[N-])CCO[C@H]2[C@H]1C(=O)CO.
What is the InChIKey of tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The InChIKey is IOBIKGAHRDVOHP-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-18(2,3)27-17(25)22-10-13-9-12(5-4-7-20-21-19)6-8-26-16(13)15(22)14(24)11-23/h12-13,15-16,23H,4-11H2,1-3H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 168819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).