tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate

C25H35N3O5 — CID 178013364

IUPACtert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate
SMILESC[C@@H](Oc1cccc([N+](=O)[O-])c1N[C@](C)(CC(C)(C)C)C(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C25H35N3O5/c1-17(18-12-9-10-15-26-18)32-20-14-11-13-19(28(30)31)21(20)27-25(8,16-23(2,3)4)22(29)33-24(5,6)7/h9-15,17,27H,16H2,1-8H3/t17-,25-/m1/s1
InChIKeyHSNYPLWZTBUTES-CRICUBBOSA-N
MW457.57 g/mol
LogP6.08
Rot. Bonds8

About tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate

tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate (PubChem CID 178013364) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate
PubChem CID178013364
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate
SMILESC[C@@H](Oc1cccc([N+](=O)[O-])c1N[C@](C)(CC(C)(C)C)C(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C25H35N3O5/c1-17(18-12-9-10-15-26-18)32-20-14-11-13-19(28(30)31)21(20)27-25(8,16-23(2,3)4)22(29)33-24(5,6)7/h9-15,17,27H,16H2,1-8H3/t17-,25-/m1/s1
InChIKeyHSNYPLWZTBUTES-CRICUBBOSA-N
XLogP6.08
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.08
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 (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate?
The IUPAC name of tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate (CID 178013364) is tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate.
What is the SMILES notation for tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate?
The canonical SMILES for tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate is C[C@@H](Oc1cccc([N+](=O)[O-])c1N[C@](C)(CC(C)(C)C)C(=O)OC(C)(C)C)c1ccccn1.
What is the InChIKey of tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate?
The InChIKey is HSNYPLWZTBUTES-CRICUBBOSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-17(18-12-9-10-15-26-18)32-20-14-11-13-19(28(30)31)21(20)27-25(8,16-23(2,3)4)22(29)33-24(5,6)7/h9-15,17,27H,16H2,1-8H3/t17-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate?
tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate has a molecular weight of 457.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate is sourced from PubChem (CID 178013364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).