trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate

C16H15NO4 — CID 134842345

IUPACtrans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H15NO4/c1-2-21-15(18)16(17(19)20)10-14(16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-,16+/m0/s1
InChIKeyBGWCTQFPFLUKHS-GOEBONIOSA-N
MW285.30 g/mol
LogP2.91
Rot. Bonds4

About trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate (PubChem CID 134842345) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
PubChem CID134842345
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nametrans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H15NO4/c1-2-21-15(18)16(17(19)20)10-14(16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-,16+/m0/s1
InChIKeyBGWCTQFPFLUKHS-GOEBONIOSA-N
XLogP2.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.91
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

trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
CID 134860664
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
CID 102578477
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 72666625
2-methyl-3-naphthalen-2-yl-2-nitrooxirane
CID 141437040
ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate
CID 135014178
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
ethyl 3-naphthalen-2-yloxetane-3-carboxylate
CID 116875843
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate (CID 134842345) is trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate is CCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate?
The InChIKey is BGWCTQFPFLUKHS-GOEBONIOSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-21-15(18)16(17(19)20)10-14(16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-,16+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 134842345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).