(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid

C14H14BrNO6 — CID 125133549

IUPAC(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H14BrNO6/c15-9-5-8(6-11-12(9)22-4-3-21-11)13(17)16-1-2-20-7-10(16)14(18)19/h5-6,10H,1-4,7H2,(H,18,19)/t10-/m1/s1
InChIKeyUQQBGKNIGCMPHX-SNVBAGLBSA-N
MW372.17 g/mol
LogP1.15
Rot. Bonds2

About (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid

(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid (PubChem CID 125133549) has the molecular formula C14H14BrNO6 and a molecular weight of 372.17 g/mol. Its IUPAC name is (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
PubChem CID125133549
Molecular FormulaC14H14BrNO6
Molecular Weight372.17 g/mol
Exact Mass371.00
IUPAC Name(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H14BrNO6/c15-9-5-8(6-11-12(9)22-4-3-21-11)13(17)16-1-2-20-7-10(16)14(18)19/h5-6,10H,1-4,7H2,(H,18,19)/t10-/m1/s1
InChIKeyUQQBGKNIGCMPHX-SNVBAGLBSA-N
XLogP1.15
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
CID 125132586
4-(6-bromopyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 66462467
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-(3-bromopyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 120521701

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid (CID 125133549) is (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid is O=C(O)[C@H]1COCCN1C(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is UQQBGKNIGCMPHX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14BrNO6/c15-9-5-8(6-11-12(9)22-4-3-21-11)13(17)16-1-2-20-7-10(16)14(18)19/h5-6,10H,1-4,7H2,(H,18,19)/t10-/m1/s1.
What are the key properties of (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid?
(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 372.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 125133549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).