2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

C13H23N3O3S — CID 120990207

IUPAC2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCCC1C(=O)N1CCSCC1
InChIInChI=1S/C13H23N3O3S/c1-19-9-10(14)12(17)16-4-2-3-11(16)13(18)15-5-7-20-8-6-15/h10-11H,2-9,14H2,1H3
InChIKeyWXOAOHHHNQJTGV-UHFFFAOYSA-N
MW301.41 g/mol
LogP-0.47
Rot. Bonds4

About 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 120990207) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID120990207
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCCC1C(=O)N1CCSCC1
InChIInChI=1S/C13H23N3O3S/c1-19-9-10(14)12(17)16-4-2-3-11(16)13(18)15-5-7-20-8-6-15/h10-11H,2-9,14H2,1H3
InChIKeyWXOAOHHHNQJTGV-UHFFFAOYSA-N
XLogP-0.47
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-3-methoxypropanoyl)pyrrolidine-2-carboxamide
CID 81081543
2-amino-4-methoxy-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 62474297
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
2-amino-3-methoxy-1-(3-methylthiomorpholin-4-yl)propan-1-one
CID 81088355
2-cyclopentyloxy-1-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]ethanone
CID 95622453
1-(2-amino-4-methoxybutanoyl)pyrrolidine-2-carboxamide
CID 62473351
(2S)-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide
CID 70564093
(2R)-2-amino-4-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]pentan-1-one
CID 104903033
1-(2-amino-3-methoxypropanoyl)-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120990196
3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 97005212
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
CID 120992044

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 120990207) is 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is COCC(N)C(=O)N1CCCC1C(=O)N1CCSCC1.
What is the InChIKey of 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WXOAOHHHNQJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-19-9-10(14)12(17)16-4-2-3-11(16)13(18)15-5-7-20-8-6-15/h10-11H,2-9,14H2,1H3.
What are the key properties of 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 301.41 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 120990207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).