4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal

C24H31FN2O5 — CID 163226769

IUPAC4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal
SMILESCN1CC(c2ccc(F)cc2)CC1C(=O)O.NC=O.O=CCCCCOc1ccccc1
InChIInChI=1S/C12H14FNO2.C11H14O2.CH3NO/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8;12-9-5-2-6-10-13-11-7-3-1-4-8-11;2-1-3/h2-5,9,11H,6-7H2,1H3,(H,15,16);1,3-4,7-9H,2,5-6,10H2;1H,(H2,2,3)
InChIKeyNIJXMPWLHIBAQU-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.23
Rot. Bonds8

About 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal

4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal (PubChem CID 163226769) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal
PubChem CID163226769
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal
SMILESCN1CC(c2ccc(F)cc2)CC1C(=O)O.NC=O.O=CCCCCOc1ccccc1
InChIInChI=1S/C12H14FNO2.C11H14O2.CH3NO/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8;12-9-5-2-6-10-13-11-7-3-1-4-8-11;2-1-3/h2-5,9,11H,6-7H2,1H3,(H,15,16);1,3-4,7-9H,2,5-6,10H2;1H,(H2,2,3)
InChIKeyNIJXMPWLHIBAQU-UHFFFAOYSA-N
XLogP3.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
5-(4-fluorophenoxy)pentanal
CID 54288315
1-[4-(4-fluorophenyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 44765669
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 167995411
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424
(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148825
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
1-[3-(4-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356850
2-amino-1-[(2R,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]ethanone
CID 124693574
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal?
The IUPAC name of 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal (CID 163226769) is 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal?
The canonical SMILES for 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal is CN1CC(c2ccc(F)cc2)CC1C(=O)O.NC=O.O=CCCCCOc1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal?
The InChIKey is NIJXMPWLHIBAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2.C11H14O2.CH3NO/c1-14-7-9(6-11(14)12(15)16)8-2-4-10(13)5-3-8;12-9-5-2-6-10-13-11-7-3-1-4-8-11;2-1-3/h2-5,9,11H,6-7H2,1H3,(H,15,16);1,3-4,7-9H,2,5-6,10H2;1H,(H2,2,3).
What are the key properties of 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal?
4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal has a molecular weight of 446.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal is sourced from PubChem (CID 163226769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).