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

C16H29N3O4 — CID 90816538

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CN2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-5-13(12-19)11-17-7-9-18(10-8-17)14(20)21/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyXGEODYGVDMOGAJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.93
Rot. Bonds2

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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 90816538) 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-3-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
PubChem CID90816538
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CN2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-5-13(12-19)11-17-7-9-18(10-8-17)14(20)21/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyXGEODYGVDMOGAJ-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

Analyze 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
CID 102561136
tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
CID 98512771
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
CID 95972827
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid (CID 90816538) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(CN2CCN(C(=O)O)CC2)C1.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is XGEODYGVDMOGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-16(2,3)23-15(22)19-6-4-5-13(12-19)11-17-7-9-18(10-8-17)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-3-yl]methyl]piperazine-1-carboxylic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-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-3-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90816538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).