ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate

C10H17NO2 — CID 73212042

IUPACethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate
SMILESCCC[C@H]1N[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-3-5-8-9(11-8)6-7-10(12)13-4-2/h6-9,11H,3-5H2,1-2H3/b7-6+/t8-,9-/m1/s1
InChIKeyPOARERLTUDUSSL-VRIGTBSNSA-N
MW183.25 g/mol
LogP1.25
Rot. Bonds5

About ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate (PubChem CID 73212042) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate
PubChem CID73212042
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate
SMILESCCC[C@H]1N[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-3-5-8-9(11-8)6-7-10(12)13-4-2/h6-9,11H,3-5H2,1-2H3/b7-6+/t8-,9-/m1/s1
InChIKeyPOARERLTUDUSSL-VRIGTBSNSA-N
XLogP1.25
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate (CID 73212042) is ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate is CCC[C@H]1N[C@@H]1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate?
The InChIKey is POARERLTUDUSSL-VRIGTBSNSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-5-8-9(11-8)6-7-10(12)13-4-2/h6-9,11H,3-5H2,1-2H3/b7-6+/t8-,9-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3R)-3-propylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 73212042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).