3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid

C16H22N2O5 — CID 122018551

IUPAC3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CC(OCCCOc2ccccc2)C1
InChIInChI=1S/C16H22N2O5/c19-15(20)7-8-17-16(21)18-11-14(12-18)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyJBLUDBVGNYLRRZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.34
Rot. Bonds9

About 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid

3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018551) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid
PubChem CID122018551
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CC(OCCCOc2ccccc2)C1
InChIInChI=1S/C16H22N2O5/c19-15(20)7-8-17-16(21)18-11-14(12-18)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyJBLUDBVGNYLRRZ-UHFFFAOYSA-N
XLogP1.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.34
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

3-[[3-(3-phenylpropoxy)azetidine-1-carbonyl]amino]propanoic acid
CID 122018006
4-methyl-1-(2-phenoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721310
9-phenoxynonanoic acid
CID 15887638
4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820
4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
(2R)-2-N,2-N-dimethyl-4-N-(3-phenoxypropyl)morpholine-2,4-dicarboxamide
CID 126452811
3-(methanesulfonamido)-N-(2-phenoxyethyl)piperidine-1-carboxamide
CID 51083543
N-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108883277
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid (CID 122018551) is 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CC(OCCCOc2ccccc2)C1.
What is the InChIKey of 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid?
The InChIKey is JBLUDBVGNYLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-15(20)7-8-17-16(21)18-11-14(12-18)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20).
What are the key properties of 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid?
3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-phenoxypropoxy)azetidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).