3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid

C11H17NO4 — CID 172776765

IUPAC3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)C(CC1CCN(C(=O)O)C1)C(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)10(8(2)14)5-9-3-4-12(6-9)11(15)16/h9-10H,3-6H2,1-2H3,(H,15,16)
InChIKeyNRVVLYZBVPKTDJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.17
Rot. Bonds4

About 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid

3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid (PubChem CID 172776765) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
PubChem CID172776765
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)C(CC1CCN(C(=O)O)C1)C(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)10(8(2)14)5-9-3-4-12(6-9)11(15)16/h9-10H,3-6H2,1-2H3,(H,15,16)
InChIKeyNRVVLYZBVPKTDJ-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
3-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 123542775
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
4-(2-aminopropyl)piperidine-1-carboxylic acid;hydrochloride
CID 137373042
2-(cyclopropylmethyl)-3-oxobutanoic acid
CID 135150499
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
3-(2-hydroxy-3,3-dimethylbutyl)piperidine-1-carboxylic acid
CID 172705786
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
3-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylic acid
CID 126573235
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylic acid
CID 87209791

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid (CID 172776765) is 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid is CC(=O)C(CC1CCN(C(=O)O)C1)C(C)=O.
What is the InChIKey of 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid?
The InChIKey is NRVVLYZBVPKTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)10(8(2)14)5-9-3-4-12(6-9)11(15)16/h9-10H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid?
3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172776765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).