tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate

C22H32N2O5 — CID 158496061

IUPACtert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1(CCc2ccc3c(c2)OCCO3)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24-11-9-22(10-12-24,19(25)23-4)8-7-16-5-6-17-18(15-16)28-14-13-27-17/h5-6,15H,7-14H2,1-4H3,(H,23,25)
InChIKeyFQXCGNVZZFBHQX-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate (PubChem CID 158496061) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
PubChem CID158496061
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1(CCc2ccc3c(c2)OCCO3)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24-11-9-22(10-12-24,19(25)23-4)8-7-16-5-6-17-18(15-16)28-14-13-27-17/h5-6,15H,7-14H2,1-4H3,(H,23,25)
InChIKeyFQXCGNVZZFBHQX-UHFFFAOYSA-N
XLogP3.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 91034937
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate (CID 158496061) is tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate is CNC(=O)C1(CCc2ccc3c(c2)OCCO3)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is FQXCGNVZZFBHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24-11-9-22(10-12-24,19(25)23-4)8-7-16-5-6-17-18(15-16)28-14-13-27-17/h5-6,15H,7-14H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 158496061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).