N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate

C18H39N3O3S — CID 90922474

IUPACN,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate
SMILESCC.CCCC(NC(C)=O)C(=O)OC.CSC1CNC(CN(C)C)C1
InChIInChI=1S/C8H18N2S.C8H15NO3.C2H6/c1-10(2)6-7-4-8(11-3)5-9-7;1-4-5-7(8(11)12-3)9-6(2)10;1-2/h7-9H,4-6H2,1-3H3;7H,4-5H2,1-3H3,(H,9,10);1-2H3
InChIKeyJNMLUTSGWVZSEW-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.13
Rot. Bonds7

About N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate

N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate (PubChem CID 90922474) has the molecular formula C18H39N3O3S and a molecular weight of 377.60 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate.

Molecular Properties

Compound NameN,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate
PubChem CID90922474
Molecular FormulaC18H39N3O3S
Molecular Weight377.60 g/mol
Exact Mass377.27
IUPAC NameN,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate
SMILESCC.CCCC(NC(C)=O)C(=O)OC.CSC1CNC(CN(C)C)C1
InChIInChI=1S/C8H18N2S.C8H15NO3.C2H6/c1-10(2)6-7-4-8(11-3)5-9-7;1-4-5-7(8(11)12-3)9-6(2)10;1-2/h7-9H,4-6H2,1-3H3;7H,4-5H2,1-3H3,(H,9,10);1-2H3
InChIKeyJNMLUTSGWVZSEW-UHFFFAOYSA-N
XLogP2.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-[(4-aminopyrrolidine-2-carbonyl)amino]pentanoate
CID 123187710
methyl 2-acetamidooctanoate
CID 6429509
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2S)-2-acetamidobutanoate
CID 11084154
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
2-acetamidopentanamide
CID 23273489
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate?
The IUPAC name of N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate (CID 90922474) is N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate.
What is the SMILES notation for N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate?
The canonical SMILES for N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate is CC.CCCC(NC(C)=O)C(=O)OC.CSC1CNC(CN(C)C)C1.
What is the InChIKey of N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate?
The InChIKey is JNMLUTSGWVZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S.C8H15NO3.C2H6/c1-10(2)6-7-4-8(11-3)5-9-7;1-4-5-7(8(11)12-3)9-6(2)10;1-2/h7-9H,4-6H2,1-3H3;7H,4-5H2,1-3H3,(H,9,10);1-2H3.
What are the key properties of N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate?
N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate has a molecular weight of 377.60 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine;ethane;methyl 2-acetamidopentanoate is sourced from PubChem (CID 90922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).