1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C9H18N2OS — CID 119413509

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C9H18N2OS/c1-13-6-2-3-9(12)11-5-4-8(10)7-11/h8H,2-7,10H2,1H3/t8-/m1/s1
InChIKeyJLECSTWYTXFCMQ-MRVPVSSYSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119413509) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119413509
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C9H18N2OS/c1-13-6-2-3-9(12)11-5-4-8(10)7-11/h8H,2-7,10H2,1H3/t8-/m1/s1
InChIKeyJLECSTWYTXFCMQ-MRVPVSSYSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
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]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
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]-3-butylsulfanylpropan-1-one
CID 119413529
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane
CID 144742537
1-(3-amino-5-methylpiperidin-1-yl)-3-methylsulfanylpropan-1-one
CID 79994537
1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 119411303
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
CID 119357821
5-[(3R)-3-aminopyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119412942

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 119413509) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCCCC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is JLECSTWYTXFCMQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-13-6-2-3-9(12)11-5-4-8(10)7-11/h8H,2-7,10H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.69, 4 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]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119413509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).