[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid

C13H17F2N3O5 — CID 150782904

IUPAC[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid
SMILESNC(=NOCCO)C(Cc1ccc(OC(F)F)cc1)NC(=O)O
InChIInChI=1S/C13H17F2N3O5/c14-12(15)23-9-3-1-8(2-4-9)7-10(17-13(20)21)11(16)18-22-6-5-19/h1-4,10,12,17,19H,5-7H2,(H2,16,18)(H,20,21)
InChIKeyKCGHHQJSLZWGGW-UHFFFAOYSA-N
MW333.29 g/mol
LogP0.75
Rot. Bonds9

About [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid

[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid (PubChem CID 150782904) has the molecular formula C13H17F2N3O5 and a molecular weight of 333.29 g/mol. Its IUPAC name is [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid
PubChem CID150782904
Molecular FormulaC13H17F2N3O5
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid
SMILESNC(=NOCCO)C(Cc1ccc(OC(F)F)cc1)NC(=O)O
InChIInChI=1S/C13H17F2N3O5/c14-12(15)23-9-3-1-8(2-4-9)7-10(17-13(20)21)11(16)18-22-6-5-19/h1-4,10,12,17,19H,5-7H2,(H2,16,18)(H,20,21)
InChIKeyKCGHHQJSLZWGGW-UHFFFAOYSA-N
XLogP0.75
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 18228701
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanimidamide
CID 172955925
N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide
CID 94866333
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
2-[4-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115870205

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid?
The IUPAC name of [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid (CID 150782904) is [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid?
The canonical SMILES for [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid is NC(=NOCCO)C(Cc1ccc(OC(F)F)cc1)NC(=O)O.
What is the InChIKey of [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid?
The InChIKey is KCGHHQJSLZWGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O5/c14-12(15)23-9-3-1-8(2-4-9)7-10(17-13(20)21)11(16)18-22-6-5-19/h1-4,10,12,17,19H,5-7H2,(H2,16,18)(H,20,21).
What are the key properties of [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid?
[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid has a molecular weight of 333.29 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid is sourced from PubChem (CID 150782904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).