[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate

C12H15F2N3O4 — CID 154870164

IUPAC[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)OC[C@@H]1[C@@H](C)C1(F)F
InChIInChI=1S/C12H15F2N3O4/c1-7-9(12(7,13)14)6-21-11(18)3-4-16-5-10(17(19)20)15-8(16)2/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1
InChIKeyBAJHCBNTCHTMHO-VXNVDRBHSA-N
MW303.27 g/mol
LogP1.93
Rot. Bonds6

About [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate

[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate (PubChem CID 154870164) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
PubChem CID154870164
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)OC[C@@H]1[C@@H](C)C1(F)F
InChIInChI=1S/C12H15F2N3O4/c1-7-9(12(7,13)14)6-21-11(18)3-4-16-5-10(17(19)20)15-8(16)2/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1
InChIKeyBAJHCBNTCHTMHO-VXNVDRBHSA-N
XLogP1.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The IUPAC name of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate (CID 154870164) is [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate is Cc1nc([N+](=O)[O-])cn1CCC(=O)OC[C@@H]1[C@@H](C)C1(F)F.
What is the InChIKey of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The InChIKey is BAJHCBNTCHTMHO-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-7-9(12(7,13)14)6-21-11(18)3-4-16-5-10(17(19)20)15-8(16)2/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate has a molecular weight of 303.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 154870164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).