2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid

C20H18FNO5 — CID 11559750

IUPAC2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid
SMILESNC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1(F)C(=O)O
InChIInChI=1S/C20H18FNO5/c21-19(17(23)24)10-16(19)20(22,18(25)26)9-13-11-5-1-3-7-14(11)27-15-8-4-2-6-12(13)15/h1-8,13,16H,9-10,22H2,(H,23,24)(H,25,26)
InChIKeyHVYIQBGXHPRJMO-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.91
Rot. Bonds5

About 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid

2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid (PubChem CID 11559750) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid
PubChem CID11559750
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid
SMILESNC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1(F)C(=O)O
InChIInChI=1S/C20H18FNO5/c21-19(17(23)24)10-16(19)20(22,18(25)26)9-13-11-5-1-3-7-14(11)27-15-8-4-2-6-12(13)15/h1-8,13,16H,9-10,22H2,(H,23,24)(H,25,26)
InChIKeyHVYIQBGXHPRJMO-UHFFFAOYSA-N
XLogP2.91
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid (CID 11559750) is 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid is NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1(F)C(=O)O.
What is the InChIKey of 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid?
The InChIKey is HVYIQBGXHPRJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c21-19(17(23)24)10-16(19)20(22,18(25)26)9-13-11-5-1-3-7-14(11)27-15-8-4-2-6-12(13)15/h1-8,13,16H,9-10,22H2,(H,23,24)(H,25,26).
What are the key properties of 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid?
2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 11559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).