[(1-acetylazetidine-2-carbonyl)amino] benzoate

C13H14N2O4 — CID 59254330

IUPAC[(1-acetylazetidine-2-carbonyl)amino] benzoate
SMILESCC(=O)N1CCC1C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-9(16)15-8-7-11(15)12(17)14-19-13(18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,17)
InChIKeyFWZNKDVXMUVKKV-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.50
Rot. Bonds2

About [(1-acetylazetidine-2-carbonyl)amino] benzoate

[(1-acetylazetidine-2-carbonyl)amino] benzoate (PubChem CID 59254330) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(1-acetylazetidine-2-carbonyl)amino] benzoate.

Molecular Properties

Compound Name[(1-acetylazetidine-2-carbonyl)amino] benzoate
PubChem CID59254330
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[(1-acetylazetidine-2-carbonyl)amino] benzoate
SMILESCC(=O)N1CCC1C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-9(16)15-8-7-11(15)12(17)14-19-13(18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,17)
InChIKeyFWZNKDVXMUVKKV-UHFFFAOYSA-N
XLogP0.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
CID 131844741
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
[(2-methoxy-2-oxoacetyl)amino] benzoate
CID 152508358
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
CID 123912811
[[4-(benzoyloxycarbamoyl)furan-3-carbonyl]amino] benzoate
CID 569419
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1-acetyl-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 86911818
(2S,4S)-1-acetyl-4-(4-phenylphenyl)piperidine-2-carboxamide
CID 173092107

Frequently Asked Questions

What is the IUPAC name of [(1-acetylazetidine-2-carbonyl)amino] benzoate?
The IUPAC name of [(1-acetylazetidine-2-carbonyl)amino] benzoate (CID 59254330) is [(1-acetylazetidine-2-carbonyl)amino] benzoate.
What is the SMILES notation for [(1-acetylazetidine-2-carbonyl)amino] benzoate?
The canonical SMILES for [(1-acetylazetidine-2-carbonyl)amino] benzoate is CC(=O)N1CCC1C(=O)NOC(=O)c1ccccc1.
What is the InChIKey of [(1-acetylazetidine-2-carbonyl)amino] benzoate?
The InChIKey is FWZNKDVXMUVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(16)15-8-7-11(15)12(17)14-19-13(18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,17).
What are the key properties of [(1-acetylazetidine-2-carbonyl)amino] benzoate?
[(1-acetylazetidine-2-carbonyl)amino] benzoate has a molecular weight of 262.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-acetylazetidine-2-carbonyl)amino] benzoate is sourced from PubChem (CID 59254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).