2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid

C16H22N2O6 — CID 174375535

IUPAC2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCCCCOC(=O)C(CC(=O)OCc1ccccc1)(NN)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18-17,14(20)21)10-13(19)24-11-12-7-5-4-6-8-12/h4-8,18H,2-3,9-11,17H2,1H3,(H,20,21)
InChIKeyHWQABRARNQOLNF-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.75
Rot. Bonds10

About 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid

2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 174375535) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID174375535
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCCCCOC(=O)C(CC(=O)OCc1ccccc1)(NN)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18-17,14(20)21)10-13(19)24-11-12-7-5-4-6-8-12/h4-8,18H,2-3,9-11,17H2,1H3,(H,20,21)
InChIKeyHWQABRARNQOLNF-UHFFFAOYSA-N
XLogP0.75
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl propanoate;butyl propanoate
CID 19966788
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl acetate;butyl acetate
CID 158391193
benzyl heptadecanoate
CID 522569
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
CID 175760727
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid (CID 174375535) is 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid is CCCCOC(=O)C(CC(=O)OCc1ccccc1)(NN)C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is HWQABRARNQOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18-17,14(20)21)10-13(19)24-11-12-7-5-4-6-8-12/h4-8,18H,2-3,9-11,17H2,1H3,(H,20,21).
What are the key properties of 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid?
2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 174375535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).