Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate

C₁₄H₁₆Cl₂N₂O₃ — CID 95631575

About Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate

Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate (PubChem CID 95631575) has the molecular formula C₁₄H₁₆Cl₂N₂O₃ and a molecular weight of 331.20 g/mol. Its IUPAC name is trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
• PubChem CID: 95631575
• Molecular Formula: C₁₄H₁₆Cl₂N₂O₃
• Molecular Weight: 331.20 g/mol
• Exact Mass: 330.05
• IUPAC Name: trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
• SMILES: NC(=O)NCCCOC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-8(12(11)16)9-7-10(9)13(19)21-6-2-5-18-14(17)20/h1,3-4,9-10H,2,5-7H2,(H3,17,18,20)/t9-,10+/m1/s1
• InChIKey: VXMXPQMXSIWVQN-ZJUUUORDSA-N
• XLogP: 2.70
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.20
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?

The IUPAC name of Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate (CID 95631575) is trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate.

What is the SMILES notation for Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?

The canonical SMILES for Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate is NC(=O)NCCCOC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.

What is the InChIKey of Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?

The InChIKey is VXMXPQMXSIWVQN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-8(12(11)16)9-7-10(9)13(19)21-6-2-5-18-14(17)20/h1,3-4,9-10H,2,5-7H2,(H3,17,18,20)/t9-,10+/m1/s1.

What are the key properties of Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?

Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 331.20 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 95631575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 95631575 — identifiers, structure, computed properties (public domain)

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