(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid

C15H16ClNO6 — CID 125120631

IUPAC(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCO1
InChIInChI=1S/C15H16ClNO6/c16-10-5-9(6-11-14(10)23-4-3-22-11)7-13(18)17-1-2-21-12(8-17)15(19)20/h5-6,12H,1-4,7-8H2,(H,19,20)/t12-/m0/s1
InChIKeyPIPXGSRNSPKSEO-LBPRGKRZSA-N
MW341.75 g/mol
LogP0.97
Rot. Bonds3

About (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid

(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid (PubChem CID 125120631) has the molecular formula C15H16ClNO6 and a molecular weight of 341.75 g/mol. Its IUPAC name is (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
PubChem CID125120631
Molecular FormulaC15H16ClNO6
Molecular Weight341.75 g/mol
Exact Mass341.07
IUPAC Name(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCO1
InChIInChI=1S/C15H16ClNO6/c16-10-5-9(6-11-14(10)23-4-3-22-11)7-13(18)17-1-2-21-12(8-17)15(19)20/h5-6,12H,1-4,7-8H2,(H,19,20)/t12-/m0/s1
InChIKeyPIPXGSRNSPKSEO-LBPRGKRZSA-N
XLogP0.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487242
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487240
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 56798567
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971157
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
4-[2-(5-methyl-1H-pyrrol-3-yl)acetyl]morpholine-2-carboxylic acid
CID 112532113
4-[2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetyl]morpholine-2-carboxylic acid
CID 126770019

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid (CID 125120631) is (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCO1.
What is the InChIKey of (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid?
The InChIKey is PIPXGSRNSPKSEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClNO6/c16-10-5-9(6-11-14(10)23-4-3-22-11)7-13(18)17-1-2-21-12(8-17)15(19)20/h5-6,12H,1-4,7-8H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid?
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).