(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one

C18H35NO3 — CID 161488087

IUPAC(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)C[C@H](C)C(=O)N1CCCC1.CC(C)C[C@H](C)C(=O)O
InChIInChI=1S/C11H21NO.C7H14O2/c1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-5(2)4-6(3)7(8)9/h9-10H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9)/t10-;6-/m00/s1
InChIKeyWFFSTCQPUYQDAF-YXLMWLKOSA-N
MW313.48 g/mol
LogP4.04
Rot. Bonds6

About (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one

(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 161488087) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
PubChem CID161488087
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)C[C@H](C)C(=O)N1CCCC1.CC(C)C[C@H](C)C(=O)O
InChIInChI=1S/C11H21NO.C7H14O2/c1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-5(2)4-6(3)7(8)9/h9-10H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9)/t10-;6-/m00/s1
InChIKeyWFFSTCQPUYQDAF-YXLMWLKOSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Fluoro-1-(4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731683
3-Fluoro-1-(2-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731710
2-Ethyl-4-(2-oxopyrrolidin-1-yl)pentanoic acid
CID 21344879
5-(3-Methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 61225589
3-Methyl-1-(2-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 63146518
5-(2-Oxo-4-propylpyrrolidin-1-yl)pentanoic acid
CID 69278832
2-Ethyl-4-(2-oxopyrrolidin-1-yl)butanoic acid
CID 141295228
2-Ethyl-4-(2-oxopyrrolidin-1-yl)pentanoic acid;methane
CID 157958209
4-Methylpentanoic acid;4-methyl-1-piperidin-1-ylpentan-1-one
CID 161974973
2-[[(4R)-2-oxo-4-propylpyrrolidin-1-yl]methyl]butanoic acid
CID 166973499
Ethane;2-methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid
CID 169103056
2-Methyl-6-[methyl(4-methylpentyl)amino]-6-oxohexanoic acid
CID 169103057

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one (CID 161488087) is (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one is CC(C)C[C@H](C)C(=O)N1CCCC1.CC(C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is WFFSTCQPUYQDAF-YXLMWLKOSA-N. The full InChI is InChI=1S/C11H21NO.C7H14O2/c1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-5(2)4-6(3)7(8)9/h9-10H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9)/t10-;6-/m00/s1.
What are the key properties of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one?
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 313.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 161488087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).