4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid

C16H20N2O5 — CID 173077180

IUPAC4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid
SMILESO=C(C=Cc1cccc(CNC2(C(=O)O)CCOCC2)c1)NO
InChIInChI=1S/C16H20N2O5/c19-14(18-22)5-4-12-2-1-3-13(10-12)11-17-16(15(20)21)6-8-23-9-7-16/h1-5,10,17,22H,6-9,11H2,(H,18,19)(H,20,21)
InChIKeySMCAGZALSQHWGG-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.93
Rot. Bonds6

About 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid

4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid (PubChem CID 173077180) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid
PubChem CID173077180
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid
SMILESO=C(C=Cc1cccc(CNC2(C(=O)O)CCOCC2)c1)NO
InChIInChI=1S/C16H20N2O5/c19-14(18-22)5-4-12-2-1-3-13(10-12)11-17-16(15(20)21)6-8-23-9-7-16/h1-5,10,17,22H,6-9,11H2,(H,18,19)(H,20,21)
InChIKeySMCAGZALSQHWGG-UHFFFAOYSA-N
XLogP0.93
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 87425267
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 67025452
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
(E)-N-hydroxy-3-[3-[[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]phenyl]prop-2-enamide
CID 139377876
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide
CID 175574114
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid (CID 173077180) is 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid is O=C(C=Cc1cccc(CNC2(C(=O)O)CCOCC2)c1)NO.
What is the InChIKey of 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid?
The InChIKey is SMCAGZALSQHWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-14(18-22)5-4-12-2-1-3-13(10-12)11-17-16(15(20)21)6-8-23-9-7-16/h1-5,10,17,22H,6-9,11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid?
4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 173077180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).