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

C12H21N3O5 — CID 66856939

IUPAC3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCNC(=O)C1CN(C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)15-6-5-14(10(17)18)7-8(15)9(16)13-4/h8H,5-7H2,1-4H3,(H,13,16)(H,17,18)
InChIKeySXSRFHXPRUARDQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.33
Rot. Bonds1

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

3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 66856939) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID66856939
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCNC(=O)C1CN(C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)15-6-5-14(10(17)18)7-8(15)9(16)13-4/h8H,5-7H2,1-4H3,(H,13,16)(H,17,18)
InChIKeySXSRFHXPRUARDQ-UHFFFAOYSA-N
XLogP0.33
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175144333
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
tert-butyl 4-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 67539858
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
4-(2-methylpropanoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 138986876
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045
tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
CID 164925312
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 66856939) is 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CNC(=O)C1CN(C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is SXSRFHXPRUARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)15-6-5-14(10(17)18)7-8(15)9(16)13-4/h8H,5-7H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66856939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).