trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate

C20H27NO4 — CID 102389050

IUPACtrans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C1(c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H27NO4/c1-3-24-18(22)16-17(19(23)25-4-2)20(16,15-11-7-5-8-12-15)21-13-9-6-10-14-21/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyHSCOZGKCPXRNOP-IAGOWNOFSA-N
MW345.44 g/mol
LogP2.74
Rot. Bonds6

About trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate

trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate (PubChem CID 102389050) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
PubChem CID102389050
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametrans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C1(c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H27NO4/c1-3-24-18(22)16-17(19(23)25-4-2)20(16,15-11-7-5-8-12-15)21-13-9-6-10-14-21/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyHSCOZGKCPXRNOP-IAGOWNOFSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
diethyl 5-hydroxy-1,6-dimethyl-5-phenylpiperidine-3,4-dicarboxylate
CID 75011540
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
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cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
diethyl 2,5-diacetyl-1,6-diphenyl-2,5-diazabicyclo[2.2.2]octane-7,8-dicarboxylate
CID 101079627
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate
CID 11357399

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate (CID 102389050) is trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)C1(c1ccccc1)N1CCCCC1.
What is the InChIKey of trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate?
The InChIKey is HSCOZGKCPXRNOP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-18(22)16-17(19(23)25-4-2)20(16,15-11-7-5-8-12-15)21-13-9-6-10-14-21/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 102389050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).