ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate

C19H35NO3Si — CID 11727934

IUPACethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCN21
InChIInChI=1S/C19H35NO3Si/c1-8-22-18(21)10-9-16-19-17(11-12-20(16)19)23-24(13(2)3,14(4)5)15(6)7/h9-10,13-17,19H,8,11-12H2,1-7H3/b10-9+/t16-,17+,19+,20?/m1/s1
InChIKeyQNAWURGQZURFNF-PISILSPASA-N
MW353.58 g/mol
LogP4.12
Rot. Bonds8

About ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate (PubChem CID 11727934) has the molecular formula C19H35NO3Si and a molecular weight of 353.58 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate
PubChem CID11727934
Molecular FormulaC19H35NO3Si
Molecular Weight353.58 g/mol
Exact Mass353.24
IUPAC Nameethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCN21
InChIInChI=1S/C19H35NO3Si/c1-8-22-18(21)10-9-16-19-17(11-12-20(16)19)23-24(13(2)3,14(4)5)15(6)7/h9-10,13-17,19H,8,11-12H2,1-7H3/b10-9+/t16-,17+,19+,20?/m1/s1
InChIKeyQNAWURGQZURFNF-PISILSPASA-N
XLogP4.12
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate (CID 11727934) is ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCN21.
What is the InChIKey of ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate?
The InChIKey is QNAWURGQZURFNF-PISILSPASA-N. The full InChI is InChI=1S/C19H35NO3Si/c1-8-22-18(21)10-9-16-19-17(11-12-20(16)19)23-24(13(2)3,14(4)5)15(6)7/h9-10,13-17,19H,8,11-12H2,1-7H3/b10-9+/t16-,17+,19+,20?/m1/s1.
What are the key properties of ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate has a molecular weight of 353.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S,6R)-4-tri(propan-2-yl)silyloxy-1-azabicyclo[3.1.0]hexan-6-yl]prop-2-enoate is sourced from PubChem (CID 11727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).