1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid

C17H15N5O4 — CID 59120602

IUPAC1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C(=O)O)nn4)OC3=O)cc2)CC1
InChIInChI=1S/C17H15N5O4/c1-18-17(6-7-17)11-2-4-12(5-3-11)22-9-13(26-16(22)25)8-21-10-14(15(23)24)19-20-21/h2-5,10,13H,6-9H2,(H,23,24)/t13-/m0/s1
InChIKeyFNGPBLYNAPRKAN-ZDUSSCGKSA-N
MW353.34 g/mol
LogP1.91
Rot. Bonds5

About 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid

1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid (PubChem CID 59120602) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
PubChem CID59120602
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C(=O)O)nn4)OC3=O)cc2)CC1
InChIInChI=1S/C17H15N5O4/c1-18-17(6-7-17)11-2-4-12(5-3-11)22-9-13(26-16(22)25)8-21-10-14(15(23)24)19-20-21/h2-5,10,13H,6-9H2,(H,23,24)/t13-/m0/s1
InChIKeyFNGPBLYNAPRKAN-ZDUSSCGKSA-N
XLogP1.91
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[[4-(nitrosomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 90990695
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
CID 90956136
1-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 23441535
1-[4-[(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 91273822
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
1-[[(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxamide
CID 59363273
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 20616660
1-[[(5S)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 94339257
(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
(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 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid (CID 59120602) is 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid is [C-]#[N+]C1(c2ccc(N3C[C@H](Cn4cc(C(=O)O)nn4)OC3=O)cc2)CC1.
What is the InChIKey of 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is FNGPBLYNAPRKAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-18-17(6-7-17)11-2-4-12(5-3-11)22-9-13(26-16(22)25)8-21-10-14(15(23)24)19-20-21/h2-5,10,13H,6-9H2,(H,23,24)/t13-/m0/s1.
What are the key properties of 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid?
1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 59120602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).