ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide

C20H40N2O3 — CID 156846202

IUPACethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide
SMILESCC.CC(=O)CCC(C)C.CCCCC(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C11H20N2O2.C7H14O.C2H6/c1-3-4-7-10(14)13-8-5-6-9(13)11(15)12-2;1-6(2)4-5-7(3)8;1-2/h9H,3-8H2,1-2H3,(H,12,15);6H,4-5H2,1-3H3;1-2H3/t9-;;/m0../s1
InChIKeyPUBYISFFIGMBEL-WWPIYYJJSA-N
MW356.55 g/mol
LogP3.95
Rot. Bonds7

About ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide

ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide (PubChem CID 156846202) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide
PubChem CID156846202
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Nameethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide
SMILESCC.CC(=O)CCC(C)C.CCCCC(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C11H20N2O2.C7H14O.C2H6/c1-3-4-7-10(14)13-8-5-6-9(13)11(15)12-2;1-6(2)4-5-7(3)8;1-2/h9H,3-8H2,1-2H3,(H,12,15);6H,4-5H2,1-3H3;1-2H3/t9-;;/m0../s1
InChIKeyPUBYISFFIGMBEL-WWPIYYJJSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
1-(5-chloropentanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60949379
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
N-methyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-2-carboxamide
CID 54871434
1-(7-aminoheptanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953275
1-(5-bromopentanoyl)-N-methylpiperidine-2-carboxamide
CID 107909408
N-methyl-1-[1-[4-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 155261104
(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 155118953
3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62229916
1-(3-aminobutanoyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119736640
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione
CID 58226522

Frequently Asked Questions

What is the IUPAC name of ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide?
The IUPAC name of ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide (CID 156846202) is ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide?
The canonical SMILES for ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide is CC.CC(=O)CCC(C)C.CCCCC(=O)N1CCC[C@H]1C(=O)NC.
What is the InChIKey of ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide?
The InChIKey is PUBYISFFIGMBEL-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H20N2O2.C7H14O.C2H6/c1-3-4-7-10(14)13-8-5-6-9(13)11(15)12-2;1-6(2)4-5-7(3)8;1-2/h9H,3-8H2,1-2H3,(H,12,15);6H,4-5H2,1-3H3;1-2H3/t9-;;/m0../s1.
What are the key properties of ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide?
ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide has a molecular weight of 356.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156846202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).