4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid

C14H25NO3 — CID 121339922

IUPAC4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)C1CN(C(=O)CCC(=O)O)CC1C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)11-7-15(8-12(11)10(3)4)13(16)5-6-14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyMPCHKRZTTBEZRD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.24
Rot. Bonds5

About 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 121339922) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID121339922
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)C1CN(C(=O)CCC(=O)O)CC1C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)11-7-15(8-12(11)10(3)4)13(16)5-6-14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyMPCHKRZTTBEZRD-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-Hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 3031549
1-(4-Methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967410
1-(1-Ethylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4778108
1-Octyl-5-oxopyrrolidine-3-carboxylic acid
CID 94089
1-Octadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111995
1-Hexadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 54217949
(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 164629899
1-Tetradecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111997
1-Decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
4-(3,5-Dimethylpiperidin-1-yl)-4-oxobutanoic acid
CID 3385344
1-Docosyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023567

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 121339922) is 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)C1CN(C(=O)CCC(=O)O)CC1C(C)C.
What is the InChIKey of 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is MPCHKRZTTBEZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)11-7-15(8-12(11)10(3)4)13(16)5-6-14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 121339922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).