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

C20H23N3O4 — CID 67271681

IUPAC6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCC1COc2c(N3CCC(C4(N)CC4)C3)ccc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H23N3O4/c1-11-10-27-18-15(22-7-4-12(8-22)20(21)5-6-20)3-2-13-16(18)23(11)9-14(17(13)24)19(25)26/h2-3,9,11-12H,4-8,10,21H2,1H3,(H,25,26)
InChIKeyJJTFLEGCMJFYSH-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.97
Rot. Bonds3

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

6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (PubChem CID 67271681) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID67271681
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCC1COc2c(N3CCC(C4(N)CC4)C3)ccc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H23N3O4/c1-11-10-27-18-15(22-7-4-12(8-22)20(21)5-6-20)3-2-13-16(18)23(11)9-14(17(13)24)19(25)26/h2-3,9,11-12H,4-8,10,21H2,1H3,(H,25,26)
InChIKeyJJTFLEGCMJFYSH-UHFFFAOYSA-N
XLogP1.97
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The IUPAC name of 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (CID 67271681) is 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.
What is the SMILES notation for 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The canonical SMILES for 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is CC1COc2c(N3CCC(C4(N)CC4)C3)ccc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The InChIKey is JJTFLEGCMJFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11-10-27-18-15(22-7-4-12(8-22)20(21)5-6-20)3-2-13-16(18)23(11)9-14(17(13)24)19(25)26/h2-3,9,11-12H,4-8,10,21H2,1H3,(H,25,26).
What are the key properties of 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 67271681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).