4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid

C16H22N2O5S — CID 66569646

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
SMILESCc1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-10-5-8-24-12(10)13(19)18-7-6-17(9-11(18)14(20)21)15(22)23-16(2,3)4/h5,8,11H,6-7,9H2,1-4H3,(H,20,21)
InChIKeyLDBYOVLWFZJNQL-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.20
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid (PubChem CID 66569646) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
PubChem CID66569646
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
SMILESCc1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-10-5-8-24-12(10)13(19)18-7-6-17(9-11(18)14(20)21)15(22)23-16(2,3)4/h5,8,11H,6-7,9H2,1-4H3,(H,20,21)
InChIKeyLDBYOVLWFZJNQL-UHFFFAOYSA-N
XLogP2.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 167857436
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
4-(dimethylamino)-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 134072245
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid
CID 159524405
1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid (CID 66569646) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid is Cc1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is LDBYOVLWFZJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10-5-8-24-12(10)13(19)18-7-6-17(9-11(18)14(20)21)15(22)23-16(2,3)4/h5,8,11H,6-7,9H2,1-4H3,(H,20,21).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 66569646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).