4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid

C15H20N2O4 — CID 122022389

IUPAC4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
SMILESCOC1(c2ccccc2)CN(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-21-15(12-6-3-2-4-7-12)10-17(11-15)14(20)16-9-5-8-13(18)19/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyCWQHZDJRNUCGGX-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.42
Rot. Bonds6

About 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid

4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid (PubChem CID 122022389) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
PubChem CID122022389
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
SMILESCOC1(c2ccccc2)CN(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-21-15(12-6-3-2-4-7-12)10-17(11-15)14(20)16-9-5-8-13(18)19/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyCWQHZDJRNUCGGX-UHFFFAOYSA-N
XLogP1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714
N-benzyl-3-methoxy-3-methylazetidine-1-carboxamide
CID 130941448
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
N-(5-cyano-6-methyl-3-pyridinyl)-3-methoxy-3-phenylazetidine-1-carboxamide
CID 155954668
4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid
CID 122021381
4-[(3-phenyl-2-azaspiro[3.5]nonane-2-carbonyl)amino]butanoic acid
CID 122021796

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid (CID 122022389) is 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid is COC1(c2ccccc2)CN(C(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid?
The InChIKey is CWQHZDJRNUCGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-15(12-6-3-2-4-7-12)10-17(11-15)14(20)16-9-5-8-13(18)19/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid?
4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).