ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid

C58H72F2N2O7 — CID 159349133

IUPACethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCNCC1.O=C(O)C1CCN(Cc2cccc(-c3ccc(OC4CCC5(CCC5)CC4)cc3)c2F)CC1.O=Cc1cccc(-c2ccc(OC3CCC4(CCC4)CC3)cc2)c1F
InChIInChI=1S/C28H34FNO3.C22H23FO2.C8H15NO2/c29-26-22(19-30-17-11-21(12-18-30)27(31)32)3-1-4-25(26)20-5-7-23(8-6-20)33-24-9-15-28(16-10-24)13-2-14-28;23-21-17(15-24)3-1-4-20(21)16-5-7-18(8-6-16)25-19-9-13-22(14-10-19)11-2-12-22;1-2-11-8(10)7-3-5-9-6-4-7/h1,3-8,21,24H,2,9-19H2,(H,31,32);1,3-8,15,19H,2,9-14H2;7,9H,2-6H2,1H3
InChIKeyLHCKHFVBJUUOAO-UHFFFAOYSA-N
MW947.22 g/mol
LogP12.63
Rot. Bonds12

About ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid

ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 159349133) has the molecular formula C58H72F2N2O7 and a molecular weight of 947.22 g/mol. Its IUPAC name is ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID159349133
Molecular FormulaC58H72F2N2O7
Molecular Weight947.22 g/mol
Exact Mass946.53
IUPAC Nameethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCNCC1.O=C(O)C1CCN(Cc2cccc(-c3ccc(OC4CCC5(CCC5)CC4)cc3)c2F)CC1.O=Cc1cccc(-c2ccc(OC3CCC4(CCC4)CC3)cc2)c1F
InChIInChI=1S/C28H34FNO3.C22H23FO2.C8H15NO2/c29-26-22(19-30-17-11-21(12-18-30)27(31)32)3-1-4-25(26)20-5-7-23(8-6-20)33-24-9-15-28(16-10-24)13-2-14-28;23-21-17(15-24)3-1-4-20(21)16-5-7-18(8-6-16)25-19-9-13-22(14-10-19)11-2-12-22;1-2-11-8(10)7-3-5-9-6-4-7/h1,3-8,21,24H,2,9-19H2,(H,31,32);1,3-8,15,19H,2,9-14H2;7,9H,2-6H2,1H3
InChIKeyLHCKHFVBJUUOAO-UHFFFAOYSA-N
XLogP12.63
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.22
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 159349133) is ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCNCC1.O=C(O)C1CCN(Cc2cccc(-c3ccc(OC4CCC5(CCC5)CC4)cc3)c2F)CC1.O=Cc1cccc(-c2ccc(OC3CCC4(CCC4)CC3)cc2)c1F.
What is the InChIKey of ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is LHCKHFVBJUUOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3.C22H23FO2.C8H15NO2/c29-26-22(19-30-17-11-21(12-18-30)27(31)32)3-1-4-25(26)20-5-7-23(8-6-20)33-24-9-15-28(16-10-24)13-2-14-28;23-21-17(15-24)3-1-4-20(21)16-5-7-18(8-6-16)25-19-9-13-22(14-10-19)11-2-12-22;1-2-11-8(10)7-3-5-9-6-4-7/h1,3-8,21,24H,2,9-19H2,(H,31,32);1,3-8,15,19H,2,9-14H2;7,9H,2-6H2,1H3.
What are the key properties of ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid?
ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 947.22 g/mol, XLogP of 12.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159349133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).