3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

C13H22N2O6 — CID 67130287

IUPAC3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-13(2,3)21-11(17)14-9-5-8(10(16)20-4)6-15(7-9)12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyLQUZUYYECHUHIM-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.05
Rot. Bonds2

About 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (PubChem CID 67130287) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
PubChem CID67130287
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-13(2,3)21-11(17)14-9-5-8(10(16)20-4)6-15(7-9)12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyLQUZUYYECHUHIM-UHFFFAOYSA-N
XLogP1.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-acetamidopiperidine-3-carboxylic acid
CID 44270778
4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
Methyl 5-(dimethylamino)piperidine-3-carboxylate
CID 83828932
1-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-2-oxopiperidine-3-carboxylic acid
CID 132312644
Ethyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylate hydrochloride
CID 136575489
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
Lithium(1+) 1-((tert-butoxy)carbonyl)-5-(dimethylamino)piperidine-3-carboxylate
CID 137951960
Methyl 5-((((tert-butoxy)carbonyl)amino)methyl)piperidine-3-carboxylate
CID 137952388
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511772

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (CID 67130287) is 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is COC(=O)C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1.
What is the InChIKey of 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The InChIKey is LQUZUYYECHUHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-13(2,3)21-11(17)14-9-5-8(10(16)20-4)6-15(7-9)12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67130287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).