ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

C14H20N2O2 — CID 90162051

IUPACethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1C1CCC2C1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)12-11-9-5-6-10(7-9)13(11)16(15-12)8(2)3/h8-10H,4-7H2,1-3H3
InChIKeyAQSLOIUMVHXXRQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.01
Rot. Bonds3

About ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 90162051) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID90162051
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1C1CCC2C1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)12-11-9-5-6-10(7-9)13(11)16(15-12)8(2)3/h8-10H,4-7H2,1-3H3
InChIKeyAQSLOIUMVHXXRQ-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 90162051) is ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(C(C)C)c2c1C1CCC2C1.
What is the InChIKey of ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is AQSLOIUMVHXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-18-14(17)12-11-9-5-6-10(7-9)13(11)16(15-12)8(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 90162051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).