4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

C16H29N3O4 — CID 69055359

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-13(5-7-19)12-17-8-10-18(11-9-17)14(20)21/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyXSGJJCWXQKDYKP-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.93
Rot. Bonds2

About 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 69055359) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID69055359
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-13(5-7-19)12-17-8-10-18(11-9-17)14(20)21/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyXSGJJCWXQKDYKP-UHFFFAOYSA-N
XLogP1.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (CID 69055359) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is XSGJJCWXQKDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-13(5-7-19)12-17-8-10-18(11-9-17)14(20)21/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69055359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).