(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

C16H22N2O5 — CID 7166117

IUPAC(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-22-12-6-4-11(5-7-12)18-15(19)9-14(16(20)21)17-10-13-3-2-8-23-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1
InChIKeyJUFOAWPHYZTOMH-UONOGXRCSA-N
MW322.36 g/mol
LogP-1.12
Rot. Bonds8

About (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (PubChem CID 7166117) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.

Molecular Properties

Compound Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
PubChem CID7166117
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-22-12-6-4-11(5-7-12)18-15(19)9-14(16(20)21)17-10-13-3-2-8-23-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1
InChIKeyJUFOAWPHYZTOMH-UONOGXRCSA-N
XLogP-1.12
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate with MolForge

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Related Compounds

(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7124251
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047
(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
CID 7591093
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
4-amino-3-methoxy-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 120588275
[2-[2-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 8000807
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
3-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]-3-phenylpropanamide
CID 119949559
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716958

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (CID 7166117) is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.
What is the SMILES notation for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The canonical SMILES for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is COc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The InChIKey is JUFOAWPHYZTOMH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-12-6-4-11(5-7-12)18-15(19)9-14(16(20)21)17-10-13-3-2-8-23-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate has a molecular weight of 322.36 g/mol, XLogP of -1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is sourced from PubChem (CID 7166117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).