(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one

C17H16N6O3 — CID 90956136

IUPAC(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C=NO)nn4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N6O3/c1-18-17(6-7-17)12-2-4-14(5-3-12)23-11-15(26-16(23)24)10-22-9-13(8-19-25)20-21-22/h2-5,8-9,15,25H,6-7,10-11H2/t15-/m0/s1
InChIKeyINSABWGZRRLLIQ-HNNXBMFYSA-N
MW352.35 g/mol
LogP2.02
Rot. Bonds5

About (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one

(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90956136) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90956136
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C=NO)nn4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N6O3/c1-18-17(6-7-17)12-2-4-14(5-3-12)23-11-15(26-16(23)24)10-22-9-13(8-19-25)20-21-22/h2-5,8-9,15,25H,6-7,10-11H2/t15-/m0/s1
InChIKeyINSABWGZRRLLIQ-HNNXBMFYSA-N
XLogP2.02
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 91273822
(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[[4-(nitrosomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 90990695
1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 59120602
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
1-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 23441535
3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 20616660
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120549
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120560
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120531
(5R)-3-[4-[(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58748987
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120535

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one (CID 90956136) is (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C=NO)nn4)OC3=O)cc2)CC1.
What is the InChIKey of (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is INSABWGZRRLLIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-18-17(6-7-17)12-2-4-14(5-3-12)23-11-15(26-16(23)24)10-22-9-13(8-19-25)20-21-22/h2-5,8-9,15,25H,6-7,10-11H2/t15-/m0/s1.
What are the key properties of (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one?
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 352.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90956136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).