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

C14H18N2O2 — CID 67443876

IUPACethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cccnc2N)CC1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)11-7-5-10(6-8-11)12-4-3-9-16-13(12)15/h3-5,9,11H,2,6-8H2,1H3,(H2,15,16)/t11-/m1/s1
InChIKeyAYLMTEUUPBIJTA-LLVKDONJSA-N
MW246.31 g/mol
LogP2.41
Rot. Bonds3

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

ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate (PubChem CID 67443876) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
PubChem CID67443876
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cccnc2N)CC1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)11-7-5-10(6-8-11)12-4-3-9-16-13(12)15/h3-5,9,11H,2,6-8H2,1H3,(H2,15,16)/t11-/m1/s1
InChIKeyAYLMTEUUPBIJTA-LLVKDONJSA-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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Related Compounds

ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethyl (1S)-4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67445034
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
propyl 4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 123973628
ethyl 4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
CID 90182158
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013
ethyl 4-(5-fluoro-2-hydroxyphenyl)cyclohex-3-ene-1-carboxylate
CID 129140658
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 177244801
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate (CID 67443876) is ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=C(c2cccnc2N)CC1.
What is the InChIKey of ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is AYLMTEUUPBIJTA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-18-14(17)11-7-5-10(6-8-11)12-4-3-9-16-13(12)15/h3-5,9,11H,2,6-8H2,1H3,(H2,15,16)/t11-/m1/s1.
What are the key properties of ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-4-(2-amino-3-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 (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67443876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).