(2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C20H21ClFN3O4 — CID 68524997

About (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 68524997) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 68524997
• Molecular Formula: C20H21ClFN3O4
• Molecular Weight: 421.86 g/mol
• Exact Mass: 421.12
• IUPAC Name: (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CCCC(=C(Cl)CN)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C20H21ClFN3O4/c1-10-9-29-19-16-12(18(26)13(20(27)28)8-25(10)16)5-15(22)17(19)24-4-2-3-11(7-24)14(21)6-23/h5,8,10H,2-4,6-7,9,23H2,1H3,(H,27,28)/t10-/m0/s1
• InChIKey: VAQHRFIKFUDHLG-JTQLQIEISA-N
• XLogP: 2.84
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 68524997) is (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCCC(=C(Cl)CN)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is VAQHRFIKFUDHLG-JTQLQIEISA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-10-9-29-19-16-12(18(26)13(20(27)28)8-25(10)16)5-15(22)17(19)24-4-2-3-11(7-24)14(21)6-23/h5,8,10H,2-4,6-7,9,23H2,1H3,(H,27,28)/t10-/m0/s1.

What are the key properties of (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 421.86 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 68524997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).