(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid

C21H24N4O7 — CID 135369700

About (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid (PubChem CID 135369700) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
• PubChem CID: 135369700
• Molecular Formula: C21H24N4O7
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.16
• IUPAC Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
• SMILES: COc1c(N2CC[C@@H](C3(N)CC3)C2)c2c3c(cc(C(=O)O)c(=O)n3[C@@H](C)CO2)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H24N4O7/c1-10-9-32-18-14-12(7-13(20(27)28)19(26)24(10)14)15(25(29)30)17(31-2)16(18)23-6-3-11(8-23)21(22)4-5-21/h7,10-11H,3-6,8-9,22H2,1-2H3,(H,27,28)/t10-,11+/m0/s1
• InChIKey: SQNCCOSYJJYBMF-WDEREUQCSA-N
• XLogP: 1.89
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid (CID 135369700) is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid is COc1c(N2CC[C@@H](C3(N)CC3)C2)c2c3c(cc(C(=O)O)c(=O)n3[C@@H](C)CO2)c1[N+](=O)[O-].

What is the InChIKey of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?

The InChIKey is SQNCCOSYJJYBMF-WDEREUQCSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-10-9-32-18-14-12(7-13(20(27)28)19(26)24(10)14)15(25(29)30)17(31-2)16(18)23-6-3-11(8-23)21(22)4-5-21/h7,10-11H,3-6,8-9,22H2,1-2H3,(H,27,28)/t10-,11+/m0/s1.

What are the key properties of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid has a molecular weight of 444.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).