(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid

C30H45FN2O4 — CID 158206098

IUPAC(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCN[C@@H](CO)c1ccc(OCCC)nc1.O=C(O)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H36N2O2.C10H9FO2/c1-3-5-6-7-8-9-10-11-14-21-19(17-23)18-12-13-20(22-16-18)24-15-4-2;11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h12-13,16,19,21,23H,3-11,14-15,17H2,1-2H3;1-4,8-9H,5H2,(H,12,13)/t19-;8-,9+/m01/s1
InChIKeyGBMZGIIOYOXZMR-QESJTUFZSA-N
MW516.70 g/mol
LogP6.65
Rot. Bonds17

About (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid

(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 158206098) has the molecular formula C30H45FN2O4 and a molecular weight of 516.70 g/mol. Its IUPAC name is (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID158206098
Molecular FormulaC30H45FN2O4
Molecular Weight516.70 g/mol
Exact Mass516.34
IUPAC Name(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCN[C@@H](CO)c1ccc(OCCC)nc1.O=C(O)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H36N2O2.C10H9FO2/c1-3-5-6-7-8-9-10-11-14-21-19(17-23)18-12-13-20(22-16-18)24-15-4-2;11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h12-13,16,19,21,23H,3-11,14-15,17H2,1-2H3;1-4,8-9H,5H2,(H,12,13)/t19-;8-,9+/m01/s1
InChIKeyGBMZGIIOYOXZMR-QESJTUFZSA-N
XLogP6.65
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid (CID 158206098) is (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid is CCCCCCCCCCN[C@@H](CO)c1ccc(OCCC)nc1.O=C(O)[C@H]1C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is GBMZGIIOYOXZMR-QESJTUFZSA-N. The full InChI is InChI=1S/C20H36N2O2.C10H9FO2/c1-3-5-6-7-8-9-10-11-14-21-19(17-23)18-12-13-20(22-16-18)24-15-4-2;11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h12-13,16,19,21,23H,3-11,14-15,17H2,1-2H3;1-4,8-9H,5H2,(H,12,13)/t19-;8-,9+/m01/s1.
What are the key properties of (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 516.70 g/mol, XLogP of 6.65, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158206098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).