N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

C9H17N3O2S — CID 107769417

IUPACN-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(N)C1
InChIInChI=1S/C9H17N3O2S/c1-6(13)11-8(5-15)9(14)12-3-2-7(10)4-12/h7-8,15H,2-5,10H2,1H3,(H,11,13)
InChIKeySRRFMBNCAKOGEP-UHFFFAOYSA-N
MW231.32 g/mol
LogP-1.02
Rot. Bonds3

About N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769417) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769417
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(N)C1
InChIInChI=1S/C9H17N3O2S/c1-6(13)11-8(5-15)9(14)12-3-2-7(10)4-12/h7-8,15H,2-5,10H2,1H3,(H,11,13)
InChIKeySRRFMBNCAKOGEP-UHFFFAOYSA-N
XLogP-1.02
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769150
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]acetamide;hydrochloride
CID 119409783
N-[1-(4-cyclopropylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769233
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769692
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
1-(3-aminopyrrolidin-1-yl)-2-propylpentan-1-one
CID 82987887
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769145
1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
CID 103514259

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769417) is N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCC(N)C1.
What is the InChIKey of N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is SRRFMBNCAKOGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-6(13)11-8(5-15)9(14)12-3-2-7(10)4-12/h7-8,15H,2-5,10H2,1H3,(H,11,13).
What are the key properties of N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 231.32 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).