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

C21H22FN3O4 — CID 68980139

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

6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 68980139) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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: 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 68980139
• Molecular Formula: C21H22FN3O4
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C=C1COc2c(N3CC[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H22FN3O4/c1-11-10-29-20-17-14(19(26)15(21(27)28)9-25(11)17)6-16(22)18(20)24-5-4-12(8-24)7-23-13-2-3-13/h6,9,12-13,23H,1-5,7-8,10H2,(H,27,28)/t12-/m0/s1
• InChIKey: OVXCWSFBPKWDKX-LBPRGKRZSA-N
• XLogP: 2.28
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 68980139) is 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C=C1COc2c(N3CC[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is OVXCWSFBPKWDKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-11-10-29-20-17-14(19(26)15(21(27)28)9-25(11)17)6-16(22)18(20)24-5-4-12(8-24)7-23-13-2-3-13/h6,9,12-13,23H,1-5,7-8,10H2,(H,27,28)/t12-/m0/s1.

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

6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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 399.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-methylidene-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 68980139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).