trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate

C15H19NO4 — CID 101386434

IUPACtrans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-14(2,3)11-7-5-10(6-8-11)12-9-15(12,16(18)19)13(17)20-4/h5-8,12H,9H2,1-4H3/t12-,15+/m0/s1
InChIKeyZKMAZSVQFGLBNA-SWLSCSKDSA-N
MW277.32 g/mol
LogP2.66
Rot. Bonds3

About trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate (PubChem CID 101386434) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
PubChem CID101386434
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-14(2,3)11-7-5-10(6-8-11)12-9-15(12,16(18)19)13(17)20-4/h5-8,12H,9H2,1-4H3/t12-,15+/m0/s1
InChIKeyZKMAZSVQFGLBNA-SWLSCSKDSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate (CID 101386434) is trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate is COC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate?
The InChIKey is ZKMAZSVQFGLBNA-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H19NO4/c1-14(2,3)11-7-5-10(6-8-11)12-9-15(12,16(18)19)13(17)20-4/h5-8,12H,9H2,1-4H3/t12-,15+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 101386434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).