(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol

C21H35FN2O2 — CID 162657131

IUPAC(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCCOCc2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C21H35FN2O2/c22-18-12-10-17(11-13-18)16-26-14-8-6-4-2-1-3-5-7-9-20-21(25)19(23)15-24-20/h10-13,19-21,24-25H,1-9,14-16,23H2/t19-,20+,21-/m0/s1
InChIKeyPMRKDBQKWHLWIH-HBMCJLEFSA-N
MW366.52 g/mol
LogP3.51
Rot. Bonds13

About (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol

(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol (PubChem CID 162657131) has the molecular formula C21H35FN2O2 and a molecular weight of 366.52 g/mol. Its IUPAC name is (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol
PubChem CID162657131
Molecular FormulaC21H35FN2O2
Molecular Weight366.52 g/mol
Exact Mass366.27
IUPAC Name(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCCOCc2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C21H35FN2O2/c22-18-12-10-17(11-13-18)16-26-14-8-6-4-2-1-3-5-7-9-20-21(25)19(23)15-24-20/h10-13,19-21,24-25H,1-9,14-16,23H2/t19-,20+,21-/m0/s1
InChIKeyPMRKDBQKWHLWIH-HBMCJLEFSA-N
XLogP3.51
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol (CID 162657131) is (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol is N[C@H]1CN[C@H](CCCCCCCCCCOCc2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol?
The InChIKey is PMRKDBQKWHLWIH-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H35FN2O2/c22-18-12-10-17(11-13-18)16-26-14-8-6-4-2-1-3-5-7-9-20-21(25)19(23)15-24-20/h10-13,19-21,24-25H,1-9,14-16,23H2/t19-,20+,21-/m0/s1.
What are the key properties of (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol?
(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol has a molecular weight of 366.52 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol is sourced from PubChem (CID 162657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).