2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid

C13H22N2O4S — CID 80742933

IUPAC2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid
SMILESCC1(CNC(=O)N2CCOCC2CC(=O)O)CCCS1
InChIInChI=1S/C13H22N2O4S/c1-13(3-2-6-20-13)9-14-12(18)15-4-5-19-8-10(15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyNFXWQUCTANYSQW-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.16
Rot. Bonds4

About 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid

2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid (PubChem CID 80742933) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid
PubChem CID80742933
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid
SMILESCC1(CNC(=O)N2CCOCC2CC(=O)O)CCCS1
InChIInChI=1S/C13H22N2O4S/c1-13(3-2-6-20-13)9-14-12(18)15-4-5-19-8-10(15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyNFXWQUCTANYSQW-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906360
2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid
CID 107297364
2-[(3R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]morpholin-3-yl]acetic acid
CID 129414261
1-[[(3-ethylmorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436758
2-[4-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]morpholin-3-yl]acetic acid
CID 114469359
2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)morpholin-3-yl]acetic acid
CID 113457970
3-ethyl-1-[(2-methylthiolan-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 80744572
2-[4-(4-propan-2-yloxybutylcarbamoyl)morpholin-3-yl]acetic acid
CID 106004541
2-[4-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]morpholin-3-yl]acetic acid
CID 106039296
2-[4-[1-(aminomethyl)cyclobutanecarbonyl]morpholin-3-yl]acetic acid
CID 113311756
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid (CID 80742933) is 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid is CC1(CNC(=O)N2CCOCC2CC(=O)O)CCCS1.
What is the InChIKey of 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid?
The InChIKey is NFXWQUCTANYSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13(3-2-6-20-13)9-14-12(18)15-4-5-19-8-10(15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid?
2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 80742933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).