3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid

C13H22N2O6 — CID 91079209

IUPAC3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-12(2,3)21-10(18)14-8-5-13(4,9(16)17)7-15(6-8)11(19)20/h8H,5-7H2,1-4H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyMGSXBLACOVSQLM-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.35
Rot. Bonds2

About 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid

3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid (PubChem CID 91079209) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
PubChem CID91079209
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-12(2,3)21-10(18)14-8-5-13(4,9(16)17)7-15(6-8)11(19)20/h8H,5-7H2,1-4H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyMGSXBLACOVSQLM-UHFFFAOYSA-N
XLogP1.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
CID 77248072
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[3-methyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamate
CID 178017857
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67499928
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
tert-butyl N-[1-(2-methylpropanoyl)azetidin-3-yl]carbamate
CID 146600918

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid (CID 91079209) is 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid is CC(C)(C)OC(=O)NC1CN(C(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid?
The InChIKey is MGSXBLACOVSQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-12(2,3)21-10(18)14-8-5-13(4,9(16)17)7-15(6-8)11(19)20/h8H,5-7H2,1-4H3,(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid?
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).