2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C19H24FN3O4 — CID 175926768

IUPAC2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC12CC(C(N)=O)N(C(=O)CNC(=O)CCCOc3ccc(F)cc3)C1C2
InChIInChI=1S/C19H24FN3O4/c1-19-9-14(18(21)26)23(15(19)10-19)17(25)11-22-16(24)3-2-8-27-13-6-4-12(20)5-7-13/h4-7,14-15H,2-3,8-11H2,1H3,(H2,21,26)(H,22,24)
InChIKeyAJEQEEUFPQQEJG-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.97
Rot. Bonds8

About 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175926768) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID175926768
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC12CC(C(N)=O)N(C(=O)CNC(=O)CCCOc3ccc(F)cc3)C1C2
InChIInChI=1S/C19H24FN3O4/c1-19-9-14(18(21)26)23(15(19)10-19)17(25)11-22-16(24)3-2-8-27-13-6-4-12(20)5-7-13/h4-7,14-15H,2-3,8-11H2,1H3,(H2,21,26)(H,22,24)
InChIKeyAJEQEEUFPQQEJG-UHFFFAOYSA-N
XLogP0.97
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-(4-fluorophenoxy)butanamide
CID 60724760
(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197075
(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962624
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175991610
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
CID 163225993
N-(2-amino-2-ethylbutyl)-4-(4-fluorophenoxy)butanamide
CID 119640920
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176760447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175926768) is 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC12CC(C(N)=O)N(C(=O)CNC(=O)CCCOc3ccc(F)cc3)C1C2.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is AJEQEEUFPQQEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-19-9-14(18(21)26)23(15(19)10-19)17(25)11-22-16(24)3-2-8-27-13-6-4-12(20)5-7-13/h4-7,14-15H,2-3,8-11H2,1H3,(H2,21,26)(H,22,24).
What are the key properties of 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 377.42 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175926768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).