(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide

C19H36N2O3 — CID 100630554

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H]1CCCCC[C@H]1CO)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H36N2O3/c1-13(2)18(21-10-14(3)24-15(4)11-21)19(23)20-17-9-7-5-6-8-16(17)12-22/h13-18,22H,5-12H2,1-4H3,(H,20,23)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFYSSDZOVMWKIRK-SFFUCWETSA-N
MW340.51 g/mol
LogP2.18
Rot. Bonds5

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide (PubChem CID 100630554) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide
PubChem CID100630554
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H]1CCCCC[C@H]1CO)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H36N2O3/c1-13(2)18(21-10-14(3)24-15(4)11-21)19(23)20-17-9-7-5-6-8-16(17)12-22/h13-18,22H,5-12H2,1-4H3,(H,20,23)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFYSSDZOVMWKIRK-SFFUCWETSA-N
XLogP2.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide with MolForge

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Related Compounds

4-[[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 125148753
(2R)-2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylbutanamide
CID 106361381
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylbutanamide
CID 106361456
2-[[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]amino]propanoic acid
CID 119348720
N-[2-(hydroxymethyl)cyclohexyl]-2-methylsulfonylpropanamide
CID 103798336
3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
CID 125151081
2-amino-N-[2-(hydroxymethyl)cyclohexyl]hexanamide
CID 114178728
2-(2,6-dimethylmorpholin-4-yl)-3-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]butanamide
CID 60613958
2-amino-N-[2-(hydroxymethyl)cyclopentyl]pentanamide
CID 103796946
2-bromo-N-[2-(hydroxymethyl)cyclohexyl]butanamide
CID 106359886
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylpentanamide
CID 106361554
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide
CID 98728472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide (CID 100630554) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide is CC(C)[C@@H](C(=O)N[C@@H]1CCCCC[C@H]1CO)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide?
The InChIKey is FYSSDZOVMWKIRK-SFFUCWETSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-13(2)18(21-10-14(3)24-15(4)11-21)19(23)20-17-9-7-5-6-8-16(17)12-22/h13-18,22H,5-12H2,1-4H3,(H,20,23)/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide has a molecular weight of 340.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide is sourced from PubChem (CID 100630554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).