2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid

C13H25N3O2 — CID 142685319

IUPAC2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(N2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C13H25N3O2/c1-13(2,3)11-10(4-7-16(11)12(17)18)15-8-5-14-6-9-15/h10-11,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyMFESTIUVHSQNQM-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.06
Rot. Bonds1

About 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid

2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid (PubChem CID 142685319) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
PubChem CID142685319
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(N2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C13H25N3O2/c1-13(2,3)11-10(4-7-16(11)12(17)18)15-8-5-14-6-9-15/h10-11,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyMFESTIUVHSQNQM-UHFFFAOYSA-N
XLogP1.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
7-methyl-1,4-diazepane-1-carboxylic acid
CID 91184881
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
(3R)-2-tert-butyl-3-ethylpiperazine-1-carboxylic acid
CID 146361727
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
CID 176886938
4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
CID 166745497
(2S)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649453
(2R)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649395
(3S)-2-tert-butyl-3,4-dimethylpiperazine-1-carboxylic acid
CID 66936309

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid (CID 142685319) is 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid is CC(C)(C)C1C(N2CCNCC2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid?
The InChIKey is MFESTIUVHSQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)11-10(4-7-16(11)12(17)18)15-8-5-14-6-9-15/h10-11,14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid?
2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 142685319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).