(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

C12H20N4O5 — CID 86677501

IUPAC(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CN=[N+]=[N-])[C@@H](C(=O)O)OC1(C)C
InChIInChI=1S/C12H20N4O5/c1-11(2,3)21-10(19)16-7(6-14-15-13)8(9(17)18)20-12(16,4)5/h7-8H,6H2,1-5H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyCRTDALCTUYOMNM-SFYZADRCSA-N
MW300.32 g/mol
LogP2.12
Rot. Bonds3

About (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 86677501) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID86677501
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CN=[N+]=[N-])[C@@H](C(=O)O)OC1(C)C
InChIInChI=1S/C12H20N4O5/c1-11(2,3)21-10(19)16-7(6-14-15-13)8(9(17)18)20-12(16,4)5/h7-8H,6H2,1-5H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyCRTDALCTUYOMNM-SFYZADRCSA-N
XLogP2.12
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 91593982
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339
(4R,5S)-4-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 67939585
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl 5-[3-(hydroxymethyl)oxiran-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 76513548

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 86677501) is (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](CN=[N+]=[N-])[C@@H](C(=O)O)OC1(C)C.
What is the InChIKey of (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is CRTDALCTUYOMNM-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-11(2,3)21-10(19)16-7(6-14-15-13)8(9(17)18)20-12(16,4)5/h7-8H,6H2,1-5H3,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 86677501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).