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

C20H32N2O3 — CID 59226349

IUPAC[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N1CCCCC1
InChIInChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(21)8-9-17(19)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
InChIKeyXFPALXNSLCNUKM-GOSISDBHSA-N
MW348.49 g/mol
LogP3.72
Rot. Bonds8

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

[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate (PubChem CID 59226349) 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-2-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
PubChem CID59226349
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N1CCCCC1
InChIInChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(21)8-9-17(19)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
InChIKeyXFPALXNSLCNUKM-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-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
CID 74382696
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
[(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
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
4-amino-2-nonoxybenzoic acid
CID 106954713

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate?
The IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate (CID 59226349) is [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate.
What is the SMILES notation for [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate?
The canonical SMILES for [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate is CCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N1CCCCC1.
What is the InChIKey of [(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate?
The InChIKey is XFPALXNSLCNUKM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-12-24-19-13-16(21)8-9-17(19)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-2-propoxybenzoate?
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-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-2-propoxybenzoate is sourced from PubChem (CID 59226349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).