2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid

C12H20N2O4S — CID 107297364

IUPAC2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)NCC1CCSC1
InChIInChI=1S/C12H20N2O4S/c15-11(16)5-10-7-18-3-2-14(10)12(17)13-6-9-1-4-19-8-9/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyTVJOUXIFAQEJKI-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.62
Rot. Bonds4

About 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid

2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid (PubChem CID 107297364) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid
PubChem CID107297364
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)NCC1CCSC1
InChIInChI=1S/C12H20N2O4S/c15-11(16)5-10-7-18-3-2-14(10)12(17)13-6-9-1-4-19-8-9/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyTVJOUXIFAQEJKI-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-2-yl]acetic acid
CID 107297434
2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid
CID 80742933
(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297455
2-[4-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]morpholin-3-yl]acetic acid
CID 114469359
1-(oxolan-3-yl)-3-(thiolan-3-ylmethyl)urea
CID 107295552
2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)morpholin-3-yl]acetic acid
CID 113457970
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-[1-(cyclobutylmethylcarbamoyl)piperidin-2-yl]acetic acid
CID 61197423
2-[(3S)-4-[3-(oxan-4-yl)propanoyl]morpholin-3-yl]acetic acid
CID 129470037
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid (CID 107297364) is 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid is O=C(O)CC1COCCN1C(=O)NCC1CCSC1.
What is the InChIKey of 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid?
The InChIKey is TVJOUXIFAQEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-11(16)5-10-7-18-3-2-14(10)12(17)13-6-9-1-4-19-8-9/h9-10H,1-8H2,(H,13,17)(H,15,16).
What are the key properties of 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid?
2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 107297364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).