cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate

C14H12F3NO6 — CID 101418216

IUPACcis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO6/c1-23-11(19)13(12(20)24-2)9(10(13)18(21)22)7-3-5-8(6-4-7)14(15,16)17/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyISOPKWZVZXWXHM-UWVGGRQHSA-N
MW347.25 g/mol
LogP1.78
Rot. Bonds4

About cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate

cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 101418216) has the molecular formula C14H12F3NO6 and a molecular weight of 347.25 g/mol. Its IUPAC name is cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
PubChem CID101418216
Molecular FormulaC14H12F3NO6
Molecular Weight347.25 g/mol
Exact Mass347.06
IUPAC Namecis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO6/c1-23-11(19)13(12(20)24-2)9(10(13)18(21)22)7-3-5-8(6-4-7)14(15,16)17/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyISOPKWZVZXWXHM-UWVGGRQHSA-N
XLogP1.78
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate (CID 101418216) is cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is ISOPKWZVZXWXHM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H12F3NO6/c1-23-11(19)13(12(20)24-2)9(10(13)18(21)22)7-3-5-8(6-4-7)14(15,16)17/h3-6,9-10H,1-2H3/t9-,10-/m0/s1.
What are the key properties of cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate?
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 347.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101418216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).