2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid

C12H21NO3 — CID 114873775

IUPAC2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid
SMILESCCC(C)CC(=O)N1CCC(CC(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-3-9(2)6-11(14)13-5-4-10(8-13)7-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDKKMENKZCJLDQD-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds5

About 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid

2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid (PubChem CID 114873775) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid
PubChem CID114873775
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid
SMILESCCC(C)CC(=O)N1CCC(CC(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-3-9(2)6-11(14)13-5-4-10(8-13)7-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDKKMENKZCJLDQD-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 114875391
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 104982251
5-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 62963898
3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 114875598
2-[1-(2-cyclopropylpropanoyl)pyrrolidin-3-yl]acetic acid
CID 83147525
3-methyl-5-(3-methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 62965956
2-(1-prop-1-en-2-ylpyrrolidin-3-yl)acetic acid
CID 19705453
2-[1-(4-propan-2-ylpiperidine-1-carbonyl)piperidin-3-yl]acetic acid
CID 103500361
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2-[1-(3,4-dimethylpyrrolidine-1-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79181595
2-[1-(4-ethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617041
2-[1-(3,4,5-trimethylpiperazine-1-carbonyl)pyrrolidin-3-yl]acetic acid
CID 114538676

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid (CID 114873775) is 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid is CCC(C)CC(=O)N1CCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is DKKMENKZCJLDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-9(2)6-11(14)13-5-4-10(8-13)7-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid?
2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 114873775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).