1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid

C9H15NO3 — CID 4777950

IUPAC1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyHHAITVSZLBIGMQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds3

About 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid

1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4777950) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4777950
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyHHAITVSZLBIGMQ-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpentan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 61469101
1-butan-2-yl-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 113182159
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 147481828
1-butan-2-yl-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182244
1-butan-2-yl-N-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182268
1-butan-2-yl-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182188
1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 66974040
1-butan-2-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182232
1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 112551738
1-(5-oxo-1-pentan-3-ylpyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355319

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid (CID 4777950) is 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid is CCC(C)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HHAITVSZLBIGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid?
1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4777950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).