(2S)-6-[ethyl(nitroso)amino]-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

About (2S)-6-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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 175674042) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is (2S)-6-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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	175674042
Molecular Formula	C15H14FN3O5
Molecular Weight	335.29 g/mol
Exact Mass	335.09
IUPAC Name	(2S)-6-[ethyl(nitroso)amino]-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	CCN(N=O)c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C
InChI	InChI=1S/C15H14FN3O5/c1-3-19(17-23)12-10(16)4-8-11-14(12)24-6-7(2)18(11)5-9(13(8)20)15(21)22/h4-5,7H,3,6H2,1-2H3,(H,21,22)/t7-/m0/s1
InChIKey	QIMGCNOAYWTORD-ZETCQYMHSA-N
XLogP	2.30
TPSA	101.20 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.29
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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 175674042) is (2S)-6-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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 CCN(N=O)c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C.

What is the InChIKey of (2S)-6-[ethyl(nitroso)amino]-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 QIMGCNOAYWTORD-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-3-19(17-23)12-10(16)4-8-11-14(12)24-6-7(2)18(11)5-9(13(8)20)15(21)22/h4-5,7H,3,6H2,1-2H3,(H,21,22)/t7-/m0/s1.

What are the key properties of (2S)-6-[ethyl(nitroso)amino]-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-[ethyl(nitroso)amino]-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 335.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[ethyl(nitroso)amino]-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 175674042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).