ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate

C19H23NO2 — CID 139893203

IUPACethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C=C(N2CCCC2)CC1
InChIInChI=1S/C19H23NO2/c1-2-22-19(21)17-11-10-16(20-12-6-7-13-20)14-18(17)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyJPJJJBJHJGVPJY-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139893203) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139893203
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C=C(N2CCCC2)CC1
InChIInChI=1S/C19H23NO2/c1-2-22-19(21)17-11-10-16(20-12-6-7-13-20)14-18(17)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyJPJJJBJHJGVPJY-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-benzyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275037
Ethyl 2-oxo-6-phenyl-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 9995716
Methyl 5-methyl-7-phenyl-2,3,8,8a-tetrahydro-7H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 375830
ethyl 1-butyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 102147760
methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate
CID 134856427
ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 135005208
ethyl (3R)-3-ethenyl-6-phenyl-2,3-dihydroindolizine-1-carboxylate
CID 135066960
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid hexyl ester; oxalic acid
CID 10358345
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid pentyl ester; oxalic acid
CID 10851853
ethyl (3Z)-3-benzylidene-2-morpholin-4-ylcyclopentene-1-carboxylate
CID 2345214
1-Benzyl-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
CID 10858660
Methyl 2-(dibenzylamino)cyclobutene-1-carboxylate
CID 10614692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate (CID 139893203) is ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)C=C(N2CCCC2)CC1.
What is the InChIKey of ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JPJJJBJHJGVPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-2-22-19(21)17-11-10-16(20-12-6-7-13-20)14-18(17)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3.
What are the key properties of ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139893203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).