(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde

C18H18FNO2 — CID 87199451

IUPAC(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C18H18FNO2/c19-17-4-2-1-3-14(17)12-22-16-8-5-13(6-9-16)18-10-7-15(11-21)20-18/h1-6,8-9,11,15,18,20H,7,10,12H2/t15-,18+/m0/s1
InChIKeyKEOHNGZGXVIBDK-MAUKXSAKSA-N
MW299.34 g/mol
LogP3.40
Rot. Bonds5

About (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde

(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde (PubChem CID 87199451) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde
PubChem CID87199451
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C18H18FNO2/c19-17-4-2-1-3-14(17)12-22-16-8-5-13(6-9-16)18-10-7-15(11-21)20-18/h1-6,8-9,11,15,18,20H,7,10,12H2/t15-,18+/m0/s1
InChIKeyKEOHNGZGXVIBDK-MAUKXSAKSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131682
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CID 5745207
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CID 16046068
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CID 16046067
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CID 5487407
CID 5487407
CID 46884102
CID 46884102
CID 2772050
CID 2772050
CID 11324918
CID 11324918
CID 11722448
CID 11722448
CID 44318764
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CID 139480610
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CID 139480631
CID 139480631

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde (CID 87199451) is (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.
What is the InChIKey of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde?
The InChIKey is KEOHNGZGXVIBDK-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-17-4-2-1-3-14(17)12-22-16-8-5-13(6-9-16)18-10-7-15(11-21)20-18/h1-6,8-9,11,15,18,20H,7,10,12H2/t15-,18+/m0/s1.
What are the key properties of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde?
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde has a molecular weight of 299.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87199451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).