tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C22H32N2O5 — CID 138678730

IUPACtert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C22H32N2O5/c1-13(2)28-20-12-18(14(3)9-19(20)24(26)27)17-10-15(4)23(16(5)11-17)21(25)29-22(6,7)8/h9-10,12-13,15-16H,11H2,1-8H3/t15-,16+/m1/s1
InChIKeyJMNBVDZILKNTRA-CVEARBPZSA-N
MW404.51 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138678730) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138678730
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C22H32N2O5/c1-13(2)28-20-12-18(14(3)9-19(20)24(26)27)17-10-15(4)23(16(5)11-17)21(25)29-22(6,7)8/h9-10,12-13,15-16H,11H2,1-8H3/t15-,16+/m1/s1
InChIKeyJMNBVDZILKNTRA-CVEARBPZSA-N
XLogP5.49
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138678730) is tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JMNBVDZILKNTRA-CVEARBPZSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-13(2)28-20-12-18(14(3)9-19(20)24(26)27)17-10-15(4)23(16(5)11-17)21(25)29-22(6,7)8/h9-10,12-13,15-16H,11H2,1-8H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138678730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).