(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone

C13H25N3O — CID 61430596

IUPAC(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESCC(C)(C)N1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C13H25N3O/c1-13(2,3)16-9-7-15(8-10-16)12(17)11-5-4-6-14-11/h11,14H,4-10H2,1-3H3/t11-/m0/s1
InChIKeySREAYWRNEHTJFF-NSHDSACASA-N
MW239.36 g/mol
LogP0.68
Rot. Bonds1

About (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone

(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 61430596) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID61430596
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESCC(C)(C)N1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C13H25N3O/c1-13(2,3)16-9-7-15(8-10-16)12(17)11-5-4-6-14-11/h11,14H,4-10H2,1-3H3/t11-/m0/s1
InChIKeySREAYWRNEHTJFF-NSHDSACASA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylpiperazin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103814108
2-methyl-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propanamide
CID 119894915
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
(4-tert-butylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119311371
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 166085462
(4-tert-butylpiperazin-1-yl)-(4-ethylpiperidin-2-yl)methanone
CID 114428788
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone (CID 61430596) is (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone is CC(C)(C)N1CCN(C(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is SREAYWRNEHTJFF-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O/c1-13(2,3)16-9-7-15(8-10-16)12(17)11-5-4-6-14-11/h11,14H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 239.36 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 61430596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).