[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate

C23H30N2O3 — CID 24992219

IUPAC[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC[C@H](Cc2ccccc2)N2CCCCC2)ccc1N
InChIInChI=1S/C23H30N2O3/c1-2-27-22-16-19(11-12-21(22)24)23(26)28-17-20(25-13-7-4-8-14-25)15-18-9-5-3-6-10-18/h3,5-6,9-12,16,20H,2,4,7-8,13-15,17,24H2,1H3/t20-/m0/s1
InChIKeyNDQUTXSFOXSQFF-FQEVSTJZSA-N
MW382.50 g/mol
LogP3.92
Rot. Bonds8

About [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate

[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate (PubChem CID 24992219) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
PubChem CID24992219
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC[C@H](Cc2ccccc2)N2CCCCC2)ccc1N
InChIInChI=1S/C23H30N2O3/c1-2-27-22-16-19(11-12-21(22)24)23(26)28-17-20(25-13-7-4-8-14-25)15-18-9-5-3-6-10-18/h3,5-6,9-12,16,20H,2,4,7-8,13-15,17,24H2,1H3/t20-/m0/s1
InChIKeyNDQUTXSFOXSQFF-FQEVSTJZSA-N
XLogP3.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
CID 74382696
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
methyl N-(3-phenyl-2-piperidin-1-ylpropyl)carbamate
CID 110403986
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
4-(4-ethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 82352342
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate?
The IUPAC name of [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate (CID 24992219) is [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate?
The canonical SMILES for [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate is CCOc1cc(C(=O)OC[C@H](Cc2ccccc2)N2CCCCC2)ccc1N.
What is the InChIKey of [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate?
The InChIKey is NDQUTXSFOXSQFF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-2-27-22-16-19(11-12-21(22)24)23(26)28-17-20(25-13-7-4-8-14-25)15-18-9-5-3-6-10-18/h3,5-6,9-12,16,20H,2,4,7-8,13-15,17,24H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate?
[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate has a molecular weight of 382.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate is sourced from PubChem (CID 24992219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).