tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate

C19H22N4O6 — CID 164679896

IUPACtert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate
SMILESCc1noc(C[C@]2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-11-15(23(26)27)14(29-21-11)10-19(20-17(25)28-18(2,3)4)12-8-6-7-9-13(12)22(5)16(19)24/h6-9H,10H2,1-5H3,(H,20,25)/t19-/m1/s1
InChIKeyUMBFLSAFLQDFIB-LJQANCHMSA-N
MW402.41 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate

tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate (PubChem CID 164679896) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate
PubChem CID164679896
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate
SMILESCc1noc(C[C@]2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-11-15(23(26)27)14(29-21-11)10-19(20-17(25)28-18(2,3)4)12-8-6-7-9-13(12)22(5)16(19)24/h6-9H,10H2,1-5H3,(H,20,25)/t19-/m1/s1
InChIKeyUMBFLSAFLQDFIB-LJQANCHMSA-N
XLogP2.83
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate (CID 164679896) is tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate is Cc1noc(C[C@]2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate?
The InChIKey is UMBFLSAFLQDFIB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-11-15(23(26)27)14(29-21-11)10-19(20-17(25)28-18(2,3)4)12-8-6-7-9-13(12)22(5)16(19)24/h6-9H,10H2,1-5H3,(H,20,25)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate?
tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate has a molecular weight of 402.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-methyl-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 164679896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).