(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid

C14H16BrNO4S — CID 120536225

IUPAC(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CSc2cccc(Br)c2)CC(C(=O)O)O1
InChIInChI=1S/C14H16BrNO4S/c1-9-6-16(7-12(20-9)14(18)19)13(17)8-21-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,18,19)/t9-,12?/m1/s1
InChIKeyFFATUUWVQHBASE-PKEIRNPWSA-N
MW374.26 g/mol
LogP2.24
Rot. Bonds4

About (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid

(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid (PubChem CID 120536225) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid
PubChem CID120536225
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CSc2cccc(Br)c2)CC(C(=O)O)O1
InChIInChI=1S/C14H16BrNO4S/c1-9-6-16(7-12(20-9)14(18)19)13(17)8-21-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,18,19)/t9-,12?/m1/s1
InChIKeyFFATUUWVQHBASE-PKEIRNPWSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
CID 97331093
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
CID 23854351
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
(6R)-4-(2-benzo[e][1]benzofuran-2-ylacetyl)-6-methylmorpholine-2-carboxylic acid
CID 120536193
(6R)-4-[2-(2-chloro-6-methoxyphenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120689579
2-(2-aminophenyl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43248979
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanol
CID 110885591
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
(6R)-4-[2-(3-bromophenyl)propyl]-6-methylmorpholine-2-carboxamide
CID 84594008
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951850

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid?
The IUPAC name of (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid (CID 120536225) is (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid.
What is the SMILES notation for (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid?
The canonical SMILES for (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid is C[C@@H]1CN(C(=O)CSc2cccc(Br)c2)CC(C(=O)O)O1.
What is the InChIKey of (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid?
The InChIKey is FFATUUWVQHBASE-PKEIRNPWSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-9-6-16(7-12(20-9)14(18)19)13(17)8-21-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,18,19)/t9-,12?/m1/s1.
What are the key properties of (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid?
(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid is sourced from PubChem (CID 120536225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).