ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate

C14H18N2O2 — CID 58485050

IUPACethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc(N)ccn2)CC1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)11-5-3-10(4-6-11)13-9-12(15)7-8-16-13/h3,7-9,11H,2,4-6H2,1H3,(H2,15,16)
InChIKeyBWSLZOBBQFCFDS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.41
Rot. Bonds3

About ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate (PubChem CID 58485050) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
PubChem CID58485050
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc(N)ccn2)CC1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)11-5-3-10(4-6-11)13-9-12(15)7-8-16-13/h3,7-9,11H,2,4-6H2,1H3,(H2,15,16)
InChIKeyBWSLZOBBQFCFDS-UHFFFAOYSA-N
XLogP2.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate (CID 58485050) is ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cc(N)ccn2)CC1.
What is the InChIKey of ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BWSLZOBBQFCFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-18-14(17)11-5-3-10(4-6-11)13-9-12(15)7-8-16-13/h3,7-9,11H,2,4-6H2,1H3,(H2,15,16).
What are the key properties of ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).