(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine

C19H22FN3O4 — CID 173424452

IUPAC(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine
SMILESNC(=O)N[C@]1(C(=O)O)CCOc2ccc(F)cc21.NCCc1ccccc1
InChIInChI=1S/C11H11FN2O4.C8H11N/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17;9-7-6-8-4-2-1-3-5-8/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17);1-5H,6-7,9H2/t11-;/m1./s1
InChIKeyMNGKNADZXNKZDV-RFVHGSKJSA-N
MW375.40 g/mol
LogP1.74
Rot. Bonds4

About (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine

(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine (PubChem CID 173424452) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine.

Molecular Properties

Compound Name(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine
PubChem CID173424452
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine
SMILESNC(=O)N[C@]1(C(=O)O)CCOc2ccc(F)cc21.NCCc1ccccc1
InChIInChI=1S/C11H11FN2O4.C8H11N/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17;9-7-6-8-4-2-1-3-5-8/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17);1-5H,6-7,9H2/t11-;/m1./s1
InChIKeyMNGKNADZXNKZDV-RFVHGSKJSA-N
XLogP1.74
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3958821
2-{2',5'-Dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-1'-yl}acetic acid
CID 3761688
N-[(2-methoxybenzyl)carbamoyl]-L-phenylalanine
CID 664204
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 5171596
(4-Fluoro-2-methoxyphenyl)[4-(3-fluorophenoxy)piperidin-1-YL]acetic acid
CID 72852921
(4S)-4-amino-6-fluoro-2,3-dihydrochromene-4-carboxylic acid
CID 13298592
(2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 13831453
(2R,4R)-4-Amino-6-fluoro-2-methylchroman-4-carboxylic acid
CID 57626396
(2R)-2-(4-fluoro-2-methoxyphenyl)-2-[4-(3-fluorophenoxy)piperidin-1-yl]acetic acid
CID 97190081
6-Fluoro-4-ureidochroman-4-carboxylic acid
CID 13298578
(4S)-6-fluoro-4-ureidochroman-4-carboxylic acid
CID 13298579
(R)-6-fluoro-4-ureidochroman-4-carboxylic acid
CID 13298580

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine?
The IUPAC name of (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine (CID 173424452) is (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine.
What is the SMILES notation for (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine?
The canonical SMILES for (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine is NC(=O)N[C@]1(C(=O)O)CCOc2ccc(F)cc21.NCCc1ccccc1.
What is the InChIKey of (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine?
The InChIKey is MNGKNADZXNKZDV-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H11FN2O4.C8H11N/c12-6-1-2-8-7(5-6)11(9(15)16,3-4-18-8)14-10(13)17;9-7-6-8-4-2-1-3-5-8/h1-2,5H,3-4H2,(H,15,16)(H3,13,14,17);1-5H,6-7,9H2/t11-;/m1./s1.
What are the key properties of (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine?
(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine has a molecular weight of 375.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine is sourced from PubChem (CID 173424452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).