(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate

C13H18N2O3 — CID 163928861

IUPAC(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)ONC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C13H18N2O3/c1-5(14)13(16)18-15-9-3-6-2-7(9)8-4-10-12(17-10)11(6)8/h6-12,15H,1-4,14H2
InChIKeyRGYBASQESPZAFK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.32
Rot. Bonds3

About (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate

(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate (PubChem CID 163928861) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate.

Molecular Properties

Compound Name(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
PubChem CID163928861
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)ONC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C13H18N2O3/c1-5(14)13(16)18-15-9-3-6-2-7(9)8-4-10-12(17-10)11(6)8/h6-12,15H,1-4,14H2
InChIKeyRGYBASQESPZAFK-UHFFFAOYSA-N
XLogP0.32
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate?
The IUPAC name of (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate (CID 163928861) is (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate.
What is the SMILES notation for (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate?
The canonical SMILES for (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate is C=C(N)C(=O)ONC1CC2CC1C1CC3OC3C21.
What is the InChIKey of (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate?
The InChIKey is RGYBASQESPZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5(14)13(16)18-15-9-3-6-2-7(9)8-4-10-12(17-10)11(6)8/h6-12,15H,1-4,14H2.
What are the key properties of (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate?
(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate is sourced from PubChem (CID 163928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).