1-butylpyrrolidine-2-carboxylic acid

C9H17NO2 — CID 22913993

IUPAC1-butylpyrrolidine-2-carboxylic acid
SMILESCCCCN1CCCC1C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyVIAKURXONGEMEX-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.34
Rot. Bonds4

About 1-butylpyrrolidine-2-carboxylic acid

1-butylpyrrolidine-2-carboxylic acid (PubChem CID 22913993) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-butylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butylpyrrolidine-2-carboxylic acid
PubChem CID22913993
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-butylpyrrolidine-2-carboxylic acid
SMILESCCCCN1CCCC1C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyVIAKURXONGEMEX-UHFFFAOYSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetyl-L-proline
CID 66141
(-)-Stachydrine
CID 115244
N-Methyl-L-proline
CID 643474
N-acetyl-D-proline
CID 719436
N,N-Dimethylproline
CID 448301
1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
1-formyl-L-proline
CID 96434
1-Methylpyrrolidine-2-carboxylic acid
CID 557
D-proline betaine
CID 7016562
DL-Acetylproline
CID 322640
1-(2,2-Dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 2740698
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-butylpyrrolidine-2-carboxylic acid (CID 22913993) is 1-butylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-butylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-butylpyrrolidine-2-carboxylic acid is CCCCN1CCCC1C(=O)O.
What is the InChIKey of 1-butylpyrrolidine-2-carboxylic acid?
The InChIKey is VIAKURXONGEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-butylpyrrolidine-2-carboxylic acid?
1-butylpyrrolidine-2-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22913993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).