[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C22H24N2O8 — CID 23836890

IUPAC[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OCCO)cc1
InChIInChI=1S/C22H24N2O8/c1-14(2-9-20(26)24-28)21(15-3-6-17(7-4-15)29-11-10-25)32-22(27)23-16-5-8-18-19(12-16)31-13-30-18/h2-9,12,14,21,25,28H,10-11,13H2,1H3,(H,23,27)(H,24,26)/b9-2+/t14-,21+/m1/s1
InChIKeyRFDUHNSAQMSXHD-CTGGZVQMSA-N
MW444.44 g/mol
LogP2.77
Rot. Bonds9

About [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23836890) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23836890
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OCCO)cc1
InChIInChI=1S/C22H24N2O8/c1-14(2-9-20(26)24-28)21(15-3-6-17(7-4-15)29-11-10-25)32-22(27)23-16-5-8-18-19(12-16)31-13-30-18/h2-9,12,14,21,25,28H,10-11,13H2,1H3,(H,23,27)(H,24,26)/b9-2+/t14-,21+/m1/s1
InChIKeyRFDUHNSAQMSXHD-CTGGZVQMSA-N
XLogP2.77
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

[(E,1R,2R)-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23976842
[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920925
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799
[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948849
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23846796
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23836890) is [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is C[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is RFDUHNSAQMSXHD-CTGGZVQMSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-14(2-9-20(26)24-28)21(15-3-6-17(7-4-15)29-11-10-25)32-22(27)23-16-5-8-18-19(12-16)31-13-30-18/h2-9,12,14,21,25,28H,10-11,13H2,1H3,(H,23,27)(H,24,26)/b9-2+/t14-,21+/m1/s1.
What are the key properties of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 444.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23836890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).