4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

C12H21N3O3S — CID 82904716

IUPAC4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN1CCC(CNC(=O)N2CCSCC2C(=O)O)C1
InChIInChI=1S/C12H21N3O3S/c1-14-3-2-9(7-14)6-13-12(18)15-4-5-19-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyQVFAUBNXPXIKDD-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.15
Rot. Bonds3

About 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904716) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904716
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN1CCC(CNC(=O)N2CCSCC2C(=O)O)C1
InChIInChI=1S/C12H21N3O3S/c1-14-3-2-9(7-14)6-13-12(18)15-4-5-19-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyQVFAUBNXPXIKDD-UHFFFAOYSA-N
XLogP0.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61206593
(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297455
3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780732
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64714121
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
3-(cyclobutylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61197228
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82904716) is 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is CN1CCC(CNC(=O)N2CCSCC2C(=O)O)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is QVFAUBNXPXIKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-14-3-2-9(7-14)6-13-12(18)15-4-5-19-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 287.39 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).