(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide

C14H17ClN2O4 — CID 120920403

IUPAC(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H17ClN2O4/c1-8-13(16-2-3-19-8)14(18)17-10-7-12-11(6-9(10)15)20-4-5-21-12/h6-8,13,16H,2-5H2,1H3,(H,17,18)/t8-,13+/m1/s1
InChIKeyXVYWGZOQTFJSFW-OQPBUACISA-N
MW312.75 g/mol
LogP1.43
Rot. Bonds2

About (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide

(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide (PubChem CID 120920403) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide
PubChem CID120920403
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H17ClN2O4/c1-8-13(16-2-3-19-8)14(18)17-10-7-12-11(6-9(10)15)20-4-5-21-12/h6-8,13,16H,2-5H2,1H3,(H,17,18)/t8-,13+/m1/s1
InChIKeyXVYWGZOQTFJSFW-OQPBUACISA-N
XLogP1.43
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide with MolForge

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine-3-carboxamide;hydrochloride
CID 119697727
(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide
CID 120919803
(2R,3S)-N-(3-chloro-4-methoxyphenyl)-2-methylmorpholine-3-carboxamide
CID 120917710
N,2-dimethylmorpholine-3-carboxamide
CID 131024914
(2R,3S)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide
CID 120918693
(2R,3S)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-2-methylmorpholine-3-carboxamide
CID 120941450
(2R,3S)-N-(4-bromo-2-methylphenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918516
(2R,3S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918311
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-N-(4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917297
(2R,3S)-N-(2-fluoro-4-propan-2-yloxyphenyl)-2-methylmorpholine-3-carboxamide
CID 120928774
(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120929742

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide (CID 120920403) is (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide?
The InChIKey is XVYWGZOQTFJSFW-OQPBUACISA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-13(16-2-3-19-8)14(18)17-10-7-12-11(6-9(10)15)20-4-5-21-12/h6-8,13,16H,2-5H2,1H3,(H,17,18)/t8-,13+/m1/s1.
What are the key properties of (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide has a molecular weight of 312.75 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120920403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).