(3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C20H22FN3O4 — CID 135369750

About (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135369750) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 135369750
• Molecular Formula: C20H22FN3O4
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.16
• IUPAC Name: (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: C[C@@H]1Cn2c(=O)c(C(=O)O)cc3cc(F)c(N4CC[C@@H](C5(N)CC5)C4)c(c32)O1
• InChI: InChI=1S/C20H22FN3O4/c1-10-8-24-15-11(6-13(18(24)25)19(26)27)7-14(21)16(17(15)28-10)23-5-2-12(9-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12-/m1/s1
• InChIKey: PYSPQVYMNAZHKJ-ZYHUDNBSSA-N
• XLogP: 1.94
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The IUPAC name of (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135369750) is (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

What is the SMILES notation for (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The canonical SMILES for (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is C[C@@H]1Cn2c(=O)c(C(=O)O)cc3cc(F)c(N4CC[C@@H](C5(N)CC5)C4)c(c32)O1.

What is the InChIKey of (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The InChIKey is PYSPQVYMNAZHKJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-10-8-24-15-11(6-13(18(24)25)19(26)27)7-14(21)16(17(15)28-10)23-5-2-12(9-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12-/m1/s1.

What are the key properties of (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

(3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).