[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate

C14H26N2O3 — CID 174785836

IUPAC[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)N1CCN(OC(=O)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H26N2O3/c1-10(2)12(17)16-8-7-15(9-11(16)3)19-13(18)14(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyRQUCSZRRDFTDQQ-NSHDSACASA-N
MW270.37 g/mol
LogP1.68
Rot. Bonds2

About [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174785836) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174785836
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)N1CCN(OC(=O)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H26N2O3/c1-10(2)12(17)16-8-7-15(9-11(16)3)19-13(18)14(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyRQUCSZRRDFTDQQ-NSHDSACASA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900
[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174783365
[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174567310
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
1-(4,7-dimethyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
CID 90295798
methyl 4-(2,2-dimethylpropanoyloxy)-1-methylpiperazine-2-carboxylate
CID 174787091
[4-(4-methylpentanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174494816
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174785836) is [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)C(=O)N1CCN(OC(=O)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RQUCSZRRDFTDQQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)12(17)16-8-7-15(9-11(16)3)19-13(18)14(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 270.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174785836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).