3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid

C16H20N2O5 — CID 132594110

IUPAC3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(NCc2ccc(OC)cc2)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-3-8-23-15(21)18-10-16(11-18,14(19)20)17-9-12-4-6-13(22-2)7-5-12/h3-7,17H,1,8-11H2,2H3,(H,19,20)
InChIKeyBZQBWJOHALPDDC-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.25
Rot. Bonds7

About 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid

3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid (PubChem CID 132594110) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid
PubChem CID132594110
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(NCc2ccc(OC)cc2)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-3-8-23-15(21)18-10-16(11-18,14(19)20)17-9-12-4-6-13(22-2)7-5-12/h3-7,17H,1,8-11H2,2H3,(H,19,20)
InChIKeyBZQBWJOHALPDDC-UHFFFAOYSA-N
XLogP1.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
CID 132594126
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
1-[(E)-3,3-dimethylbut-1-enyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108911310
bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 102388381
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
N-[(4-methoxyphenyl)methyl]-2-prop-2-enylcyclohexene-1-carboxamide
CID 162417748
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
4-[2-(4-methoxyphenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 51096013
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
N-[(4-methoxyphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941955

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid (CID 132594110) is 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid is C=CCOC(=O)N1CC(NCc2ccc(OC)cc2)(C(=O)O)C1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is BZQBWJOHALPDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-8-23-15(21)18-10-16(11-18,14(19)20)17-9-12-4-6-13(22-2)7-5-12/h3-7,17H,1,8-11H2,2H3,(H,19,20).
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid?
3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 132594110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).