2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid

C14H20N2O6 — CID 151836177

IUPAC2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid
SMILESCCCCOC(=O)NNC(C(=O)O)c1ccc(OOC)cc1
InChIInChI=1S/C14H20N2O6/c1-3-4-9-21-14(19)16-15-12(13(17)18)10-5-7-11(8-6-10)22-20-2/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySFRULNMGQWSICM-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.78
Rot. Bonds9

About 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid

2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid (PubChem CID 151836177) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid
PubChem CID151836177
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid
SMILESCCCCOC(=O)NNC(C(=O)O)c1ccc(OOC)cc1
InChIInChI=1S/C14H20N2O6/c1-3-4-9-21-14(19)16-15-12(13(17)18)10-5-7-11(8-6-10)22-20-2/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySFRULNMGQWSICM-UHFFFAOYSA-N
XLogP1.78
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
CID 69143471
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
(2S)-2-(2-butoxycarbonylhydrazinyl)-5-methoxy-5-oxopentanoic acid
CID 87847873
butyl N-anilinocarbamate
CID 57279128
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid?
The IUPAC name of 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid (CID 151836177) is 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid is CCCCOC(=O)NNC(C(=O)O)c1ccc(OOC)cc1.
What is the InChIKey of 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid?
The InChIKey is SFRULNMGQWSICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-4-9-21-14(19)16-15-12(13(17)18)10-5-7-11(8-6-10)22-20-2/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid?
2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid has a molecular weight of 312.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid is sourced from PubChem (CID 151836177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).