ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate

C13H16N2O2 — CID 129392349

IUPACethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C(c2ncccn2)CC1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-6-4-10(5-7-11)12-14-8-3-9-15-12/h3-4,8-9,11H,2,5-7H2,1H3/t11-/m0/s1
InChIKeyKJRRIAHPHYNMSG-NSHDSACASA-N
MW232.28 g/mol
LogP2.22
Rot. Bonds3

About ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate

ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 129392349) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID129392349
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C(c2ncccn2)CC1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-6-4-10(5-7-11)12-14-8-3-9-15-12/h3-4,8-9,11H,2,5-7H2,1H3/t11-/m0/s1
InChIKeyKJRRIAHPHYNMSG-NSHDSACASA-N
XLogP2.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S)-4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67445034
ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67443876
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013
ethyl 4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
CID 90182158
propyl 4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 123973628
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
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
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-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate (CID 129392349) is ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC=C(c2ncccn2)CC1.
What is the InChIKey of ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is KJRRIAHPHYNMSG-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-13(16)11-6-4-10(5-7-11)12-14-8-3-9-15-12/h3-4,8-9,11H,2,5-7H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129392349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).