4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid

C18H32N2O5 — CID 67231994

IUPAC4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C18H32N2O5/c1-17(2,3)25-16(23)19-12-14-4-8-20(9-5-14)13-18(15(21)22)6-10-24-11-7-18/h14H,4-13H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyHYHMCLZODUEOCO-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.10
Rot. Bonds5

About 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid

4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 67231994) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID67231994
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C18H32N2O5/c1-17(2,3)25-16(23)19-12-14-4-8-20(9-5-14)13-18(15(21)22)6-10-24-11-7-18/h14H,4-13H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyHYHMCLZODUEOCO-UHFFFAOYSA-N
XLogP2.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

methyl 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 67232469
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
methyl 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate
CID 141287219
acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
CID 174671121
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 141269835
tert-butyl N-[[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]methyl]carbamate
CID 142459312
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (CID 67231994) is 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is CC(C)(C)OC(=O)NCC1CCN(CC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is HYHMCLZODUEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-17(2,3)25-16(23)19-12-14-4-8-20(9-5-14)13-18(15(21)22)6-10-24-11-7-18/h14H,4-13H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 67231994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).