ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate

C21H28FNO3 — CID 86600514

IUPACethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate
SMILESCCOC(=O)C1CCCC2CCN(C(=O)CCc3ccc(F)cc3)CC21
InChIInChI=1S/C21H28FNO3/c1-2-26-21(25)18-5-3-4-16-12-13-23(14-19(16)18)20(24)11-8-15-6-9-17(22)10-7-15/h6-7,9-10,16,18-19H,2-5,8,11-14H2,1H3
InChIKeyNKSPURKHCIFGCB-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.59
Rot. Bonds5

About ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate

ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate (PubChem CID 86600514) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate
PubChem CID86600514
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nameethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate
SMILESCCOC(=O)C1CCCC2CCN(C(=O)CCc3ccc(F)cc3)CC21
InChIInChI=1S/C21H28FNO3/c1-2-26-21(25)18-5-3-4-16-12-13-23(14-19(16)18)20(24)11-8-15-6-9-17(22)10-7-15/h6-7,9-10,16,18-19H,2-5,8,11-14H2,1H3
InChIKeyNKSPURKHCIFGCB-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate with MolForge

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Related Compounds

Ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 4-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16187606
Ethyl 1-(cyclopropylmethyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16187338
Ethyl 4-(3-fluorobenzyl)-1-(methoxyacetyl)piperidine-4-carboxylate
CID 16190572
Ethyl 1-(cyclobutylcarbonyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16191141
Ethyl 1-(biphenyl-4-ylacetyl)piperidine-4-carboxylate
CID 1153571
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16189993
1-(2-Naphthalen-1-yl-acetyl)-piperidine-4-carboxylic acid ethyl ester
CID 975943
Ethyl 1-(2-phenylbutanoyl)piperidine-4-carboxylate
CID 2889510
Ethyl 1-(3-phenylbutanoyl)piperidine-4-carboxylate
CID 2914925
Ethyl 4-benzyl-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxylate
CID 16188291
Ethyl 1-(2-butynoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate (CID 86600514) is ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate is CCOC(=O)C1CCCC2CCN(C(=O)CCc3ccc(F)cc3)CC21.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate?
The InChIKey is NKSPURKHCIFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-2-26-21(25)18-5-3-4-16-12-13-23(14-19(16)18)20(24)11-8-15-6-9-17(22)10-7-15/h6-7,9-10,16,18-19H,2-5,8,11-14H2,1H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate?
ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 86600514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).