trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate

C13H15NO4 — CID 101223761

IUPACtrans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(2)18-12(15)13(14(16)17)8-11(13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyPXORMVVBRPAONC-WCQYABFASA-N
MW249.27 g/mol
LogP2.14
Rot. Bonds4

About trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate

trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate (PubChem CID 101223761) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
PubChem CID101223761
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametrans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(2)18-12(15)13(14(16)17)8-11(13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyPXORMVVBRPAONC-WCQYABFASA-N
XLogP2.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.14
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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Related Compounds

tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
CID 101223769
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
CID 164670608
trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
CID 134860664
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
propan-2-yl (1R,2R,4R)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 10517472
cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 102250134
trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
CID 10849938

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate (CID 101223761) is trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate is CC(C)OC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccccc1.
What is the InChIKey of trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate?
The InChIKey is PXORMVVBRPAONC-WCQYABFASA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(2)18-12(15)13(14(16)17)8-11(13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate?
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101223761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).