4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide

C16H22Cl2N2O2 — CID 99810417

About 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 99810417) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
• PubChem CID: 99810417
• Molecular Formula: C16H22Cl2N2O2
• Molecular Weight: 345.27 g/mol
• Exact Mass: 344.11
• IUPAC Name: 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
• SMILES: CCO[C@H]1C[C@@H](N(C)C(=O)c2cc(Cl)c(Cl)[nH]2)C12CCCC2
• InChI: InChI=1S/C16H22Cl2N2O2/c1-3-22-13-9-12(16(13)6-4-5-7-16)20(2)15(21)11-8-10(17)14(18)19-11/h8,12-13,19H,3-7,9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: QMAJNZKPUZRPQY-OLZOCXBDSA-N
• XLogP: 4.13
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.27
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide (CID 99810417) is 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide is CCO[C@H]1C[C@@H](N(C)C(=O)c2cc(Cl)c(Cl)[nH]2)C12CCCC2.

What is the InChIKey of 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide?

The InChIKey is QMAJNZKPUZRPQY-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-3-22-13-9-12(16(13)6-4-5-7-16)20(2)15(21)11-8-10(17)14(18)19-11/h8,12-13,19H,3-7,9H2,1-2H3/t12-,13+/m1/s1.

What are the key properties of 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide?

4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 345.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99810417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).