dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane

C15H34NO4PS — CID 144742537

IUPACdimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane
SMILESCC.CC.COP(OC)O[C@@H]1CCN(C(=O)CCCSC)C1
InChIInChI=1S/C11H22NO4PS.2C2H6/c1-14-17(15-2)16-10-6-7-12(9-10)11(13)5-4-8-18-3;2*1-2/h10H,4-9H2,1-3H3;2*1-2H3/t10-;;/m1../s1
InChIKeyDVJNXCPNXOTLJE-YQFADDPSSA-N
MW355.48 g/mol
LogP4.32
Rot. Bonds8

About dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane

dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane (PubChem CID 144742537) has the molecular formula C15H34NO4PS and a molecular weight of 355.48 g/mol. Its IUPAC name is dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane.

Molecular Properties

Compound Namedimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane
PubChem CID144742537
Molecular FormulaC15H34NO4PS
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Namedimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane
SMILESCC.CC.COP(OC)O[C@@H]1CCN(C(=O)CCCSC)C1
InChIInChI=1S/C11H22NO4PS.2C2H6/c1-14-17(15-2)16-10-6-7-12(9-10)11(13)5-4-8-18-3;2*1-2/h10H,4-9H2,1-3H3;2*1-2H3/t10-;;/m1../s1
InChIKeyDVJNXCPNXOTLJE-YQFADDPSSA-N
XLogP4.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxypyrrolidin-1-yl)pentane-1,4-dione
CID 103533267
5-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 19039692
6-amino-1-(3-methoxypyrrolidin-1-yl)hexan-1-one
CID 103532834
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
CID 119357821
1-[3-(methylamino)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 81466966
5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 107908012
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541

Frequently Asked Questions

What is the IUPAC name of dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane?
The IUPAC name of dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane (CID 144742537) is dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane.
What is the SMILES notation for dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane?
The canonical SMILES for dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane is CC.CC.COP(OC)O[C@@H]1CCN(C(=O)CCCSC)C1.
What is the InChIKey of dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane?
The InChIKey is DVJNXCPNXOTLJE-YQFADDPSSA-N. The full InChI is InChI=1S/C11H22NO4PS.2C2H6/c1-14-17(15-2)16-10-6-7-12(9-10)11(13)5-4-8-18-3;2*1-2/h10H,4-9H2,1-3H3;2*1-2H3/t10-;;/m1../s1.
What are the key properties of dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane?
dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane has a molecular weight of 355.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane is sourced from PubChem (CID 144742537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).