4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid

C16H22FN3O3 — CID 122014965

IUPAC4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCN(c2ccccc2F)C1
InChIInChI=1S/C16H22FN3O3/c17-13-4-1-2-5-14(13)20-9-7-12(11-20)10-19-16(23)18-8-3-6-15(21)22/h1-2,4-5,12H,3,6-11H2,(H,21,22)(H2,18,19,23)
InChIKeyMYIAXZONIRVQCL-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.82
Rot. Bonds7

About 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid

4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid (PubChem CID 122014965) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid
PubChem CID122014965
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCN(c2ccccc2F)C1
InChIInChI=1S/C16H22FN3O3/c17-13-4-1-2-5-14(13)20-9-7-12(11-20)10-19-16(23)18-8-3-6-15(21)22/h1-2,4-5,12H,3,6-11H2,(H,21,22)(H2,18,19,23)
InChIKeyMYIAXZONIRVQCL-UHFFFAOYSA-N
XLogP1.82
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-hydroxypropanamide
CID 91790346
1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014966
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91791304
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
CID 86937278
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 97133567
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid (CID 122014965) is 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC1CCN(c2ccccc2F)C1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is MYIAXZONIRVQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c17-13-4-1-2-5-14(13)20-9-7-12(11-20)10-19-16(23)18-8-3-6-15(21)22/h1-2,4-5,12H,3,6-11H2,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid?
4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122014965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).