Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide

C₁₄H₁₈BrNO₂ — CID 94798725

About Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide

Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide (PubChem CID 94798725) has the molecular formula C₁₄H₁₈BrNO₂ and a molecular weight of 312.21 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
• PubChem CID: 94798725
• Molecular Formula: C₁₄H₁₈BrNO₂
• Molecular Weight: 312.21 g/mol
• Exact Mass: 311.05
• IUPAC Name: trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
• SMILES: CCOCCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C14H18BrNO2/c1-2-18-8-7-16-14(17)13-9-12(13)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)/t12-,13+/m0/s1
• InChIKey: MRMLSBIEFIWOPS-QWHCGFSZSA-N
• XLogP: 2.71
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.21
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?

The IUPAC name of Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide (CID 94798725) is trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?

The canonical SMILES for Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide is CCOCCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1.

What is the InChIKey of Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?

The InChIKey is MRMLSBIEFIWOPS-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-18-8-7-16-14(17)13-9-12(13)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)/t12-,13+/m0/s1.

What are the key properties of Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?

Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 94798725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 94798725 — identifiers, structure, computed properties (public domain)

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