trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide

C13H15NO3 — CID 102245107

IUPACtrans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-14(17-2)13(16)11-8-10(11)12(15)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYYGDUQGXQGXWAK-QWRGUYRKSA-N
MW233.27 g/mol
LogP1.53
Rot. Bonds4

About trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide

trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide (PubChem CID 102245107) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide
PubChem CID102245107
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametrans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-14(17-2)13(16)11-8-10(11)12(15)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYYGDUQGXQGXWAK-QWRGUYRKSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide (CID 102245107) is trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide is CON(C)C(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide?
The InChIKey is YYGDUQGXQGXWAK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14(17-2)13(16)11-8-10(11)12(15)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 102245107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).