4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine

C30H40N2O8 — CID 158297085

IUPAC4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine
SMILESCC(C)(C)C1CC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CCN1C(=O)O.CN1CCOCC1
InChIInChI=1S/C25H29NO7.C5H11NO/c1-24(2,3)22-12-17(8-9-26(22)23(27)28)25(29,15-4-6-18-20(10-15)32-13-30-18)16-5-7-19-21(11-16)33-14-31-19;1-6-2-4-7-5-3-6/h4-7,10-11,17,22,29H,8-9,12-14H2,1-3H3,(H,27,28);2-5H2,1H3
InChIKeyGMAUZDLLUWIIMD-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.13
Rot. Bonds3

About 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine

4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine (PubChem CID 158297085) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine.

Molecular Properties

Compound Name4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine
PubChem CID158297085
Molecular FormulaC30H40N2O8
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Name4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine
SMILESCC(C)(C)C1CC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CCN1C(=O)O.CN1CCOCC1
InChIInChI=1S/C25H29NO7.C5H11NO/c1-24(2,3)22-12-17(8-9-26(22)23(27)28)25(29,15-4-6-18-20(10-15)32-13-30-18)16-5-7-19-21(11-16)33-14-31-19;1-6-2-4-7-5-3-6/h4-7,10-11,17,22,29H,8-9,12-14H2,1-3H3,(H,27,28);2-5H2,1H3
InChIKeyGMAUZDLLUWIIMD-UHFFFAOYSA-N
XLogP4.13
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine with MolForge

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Related Compounds

2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
CID 146303083
3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
CID 59570500
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676018
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676004
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483

Frequently Asked Questions

What is the IUPAC name of 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine?
The IUPAC name of 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine (CID 158297085) is 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine.
What is the SMILES notation for 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine?
The canonical SMILES for 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine is CC(C)(C)C1CC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CCN1C(=O)O.CN1CCOCC1.
What is the InChIKey of 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine?
The InChIKey is GMAUZDLLUWIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7.C5H11NO/c1-24(2,3)22-12-17(8-9-26(22)23(27)28)25(29,15-4-6-18-20(10-15)32-13-30-18)16-5-7-19-21(11-16)33-14-31-19;1-6-2-4-7-5-3-6/h4-7,10-11,17,22,29H,8-9,12-14H2,1-3H3,(H,27,28);2-5H2,1H3.
What are the key properties of 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine?
4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine has a molecular weight of 556.66 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-2-tert-butylpiperidine-1-carboxylic acid;4-methylmorpholine is sourced from PubChem (CID 158297085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).