1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one

C11H22N2OS — CID 119413529

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
SMILESCCCCSCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C11H22N2OS/c1-2-3-7-15-8-5-11(14)13-6-4-10(12)9-13/h10H,2-9,12H2,1H3/t10-/m1/s1
InChIKeyBRFFRKCQOOPRDC-SNVBAGLBSA-N
MW230.38 g/mol
LogP1.47
Rot. Bonds6

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one (PubChem CID 119413529) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
PubChem CID119413529
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
SMILESCCCCSCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C11H22N2OS/c1-2-3-7-15-8-5-11(14)13-6-4-10(12)9-13/h10H,2-9,12H2,1H3/t10-/m1/s1
InChIKeyBRFFRKCQOOPRDC-SNVBAGLBSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile
CID 84584450
1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
CID 119596848
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656
5-[(3R)-3-aminopyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119412942
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
CID 80668318
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one (CID 119413529) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one is CCCCSCCC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one?
The InChIKey is BRFFRKCQOOPRDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-2-3-7-15-8-5-11(14)13-6-4-10(12)9-13/h10H,2-9,12H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one is sourced from PubChem (CID 119413529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).