1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid

C12H20N2O2 — CID 65250624

IUPAC1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C#N)CCN1CCCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-11(2,9-13)6-8-14-7-4-5-12(14,3)10(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeyRVMIHFJCTCXXSW-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.87
Rot. Bonds4

About 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid

1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 65250624) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID65250624
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C#N)CCN1CCCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-11(2,9-13)6-8-14-7-4-5-12(14,3)10(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeyRVMIHFJCTCXXSW-UHFFFAOYSA-N
XLogP1.87
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
CID 115514664
(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129277159
1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 65254707
1-but-2-ynyl-2-methylpiperidine-2-carboxylic acid
CID 104598631
(2R)-1-[(2R)-2-fluoropropyl]-2-methylpyrrolidine-2-carboxylic acid
CID 167294981
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984160
1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211
1-(5,5-dimethylhexanoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115270474
N-(2-cyanopropan-2-yl)-1,2-dimethylpyrrolidine-2-carboxamide
CID 154527803
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]piperidine-2-carboxylic acid
CID 113431091
2-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65071221
4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
CID 82906395

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid (CID 65250624) is 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid is CC(C)(C#N)CCN1CCCC1(C)C(=O)O.
What is the InChIKey of 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RVMIHFJCTCXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(2,9-13)6-8-14-7-4-5-12(14,3)10(15)16/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3-methylbutyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65250624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).