methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate

C11H20N2O4 — CID 120920090

IUPACmethyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)[C@H]1NCCO[C@@H]1C
InChIInChI=1S/C11H20N2O4/c1-7(6-9(14)16-3)13-11(15)10-8(2)17-5-4-12-10/h7-8,10,12H,4-6H2,1-3H3,(H,13,15)/t7?,8-,10+/m1/s1
InChIKeyAFRWHSXNCVHJFN-VWHDNNRLSA-N
MW244.29 g/mol
LogP-0.57
Rot. Bonds4

About methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate

methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate (PubChem CID 120920090) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate
PubChem CID120920090
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namemethyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)[C@H]1NCCO[C@@H]1C
InChIInChI=1S/C11H20N2O4/c1-7(6-9(14)16-3)13-11(15)10-8(2)17-5-4-12-10/h7-8,10,12H,4-6H2,1-3H3,(H,13,15)/t7?,8-,10+/m1/s1
InChIKeyAFRWHSXNCVHJFN-VWHDNNRLSA-N
XLogP-0.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-methylmorpholine-3-carboxamide
CID 130647463
methyl 2-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate;hydrochloride
CID 120922192
(2R,3S)-N-[1-(3,5-dimethylphenyl)propan-2-yl]-2-methylmorpholine-3-carboxamide
CID 120935470
(2R,3S)-2-methyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]morpholine-3-carboxamide
CID 120933426
(2R,3S)-N-(3-cyclohexylbutan-2-yl)-2-methylmorpholine-3-carboxamide
CID 120935794
(2R,3S)-N-[1-(4-bromophenyl)propan-2-yl]-2-methylmorpholine-3-carboxamide
CID 120925805
(2R,3S)-2-methyl-N-(4-methyl-4-phenylpentan-2-yl)morpholine-3-carboxamide
CID 120928521
N-ethyl-2-methylmorpholine-3-carboxamide
CID 131071311
(2R,3S)-N-(1-cyclohexylethyl)-2-methylmorpholine-3-carboxamide
CID 120921594
N,2-dimethylmorpholine-3-carboxamide
CID 131024914
(2R,3S)-N-(1-imidazol-1-ylpropan-2-yl)-2-methylmorpholine-3-carboxamide
CID 120939612
(2R,3S)-N-(2-aminopropyl)-2-methylmorpholine-3-carboxamide
CID 131110844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate (CID 120920090) is methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)[C@H]1NCCO[C@@H]1C.
What is the InChIKey of methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate?
The InChIKey is AFRWHSXNCVHJFN-VWHDNNRLSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(6-9(14)16-3)13-11(15)10-8(2)17-5-4-12-10/h7-8,10,12H,4-6H2,1-3H3,(H,13,15)/t7?,8-,10+/m1/s1.
What are the key properties of methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate?
methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate has a molecular weight of 244.29 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 120920090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).