(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid

C11H11FN2O4 — CID 13298579

IUPAC(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid
SMILESNC(=O)N[C@@]1(C(=O)O)CCOc2ccc(F)cc21
InChIInChI=1S/C11H11FN2O4/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17)/t11-/m0/s1
InChIKeyPLFOGGJHQOVQAF-NSHDSACASA-N
MW254.22 g/mol
LogP0.56
Rot. Bonds2

About (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid

(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 13298579) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid
PubChem CID13298579
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid
SMILESNC(=O)N[C@@]1(C(=O)O)CCOc2ccc(F)cc21
InChIInChI=1S/C11H11FN2O4/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17)/t11-/m0/s1
InChIKeyPLFOGGJHQOVQAF-NSHDSACASA-N
XLogP0.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid (CID 13298579) is (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid is NC(=O)N[C@@]1(C(=O)O)CCOc2ccc(F)cc21.
What is the InChIKey of (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is PLFOGGJHQOVQAF-NSHDSACASA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17)/t11-/m0/s1.
What are the key properties of (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid?
(4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 254.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 13298579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).