[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate

C20H32N2O3 — CID 24996670

IUPAC[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC[C@H](C(C)C)N2CCCCC2)ccc1N
InChIInChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(8-9-17(19)21)20(23)25-14-18(15(2)3)22-10-6-5-7-11-22/h8-9,13,15,18H,4-7,10-12,14,21H2,1-3H3/t18-/m1/s1
InChIKeyCFXGUAUKQQTVHP-GOSISDBHSA-N
MW348.49 g/mol
LogP3.72
Rot. Bonds8

About [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate

[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate (PubChem CID 24996670) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
PubChem CID24996670
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC[C@H](C(C)C)N2CCCCC2)ccc1N
InChIInChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(8-9-17(19)21)20(23)25-14-18(15(2)3)22-10-6-5-7-11-22/h8-9,13,15,18H,4-7,10-12,14,21H2,1-3H3/t18-/m1/s1
InChIKeyCFXGUAUKQQTVHP-GOSISDBHSA-N
XLogP3.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.72
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-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
CID 24992219
(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
4-amino-3-propoxybenzamide
CID 63356295
[(2S)-2-(diethylamino)-3-methylpentyl] 2-butoxy-4-hydroxybenzoate;[(2S)-2-(diethylamino)-3-methylpentyl] 3-butoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 2-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 3-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-2-propoxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-3-propoxybenzoate
CID 162024447
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate?
The IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate (CID 24996670) is [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate.
What is the SMILES notation for [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate?
The canonical SMILES for [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate is CCCOc1cc(C(=O)OC[C@H](C(C)C)N2CCCCC2)ccc1N.
What is the InChIKey of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate?
The InChIKey is CFXGUAUKQQTVHP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(8-9-17(19)21)20(23)25-14-18(15(2)3)22-10-6-5-7-11-22/h8-9,13,15,18H,4-7,10-12,14,21H2,1-3H3/t18-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate?
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate has a molecular weight of 348.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate is sourced from PubChem (CID 24996670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).