1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate

C36H56N4O8 — CID 157308072

IUPAC1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(N)CCN(C[C@H]2C[C@H]3OC(C)(C)O[C@H]3O2)CC1.CC1(NC(=O)OCc2ccccc2)CCN(CC2=C[C@H]3OC(C)(C)O[C@H]3O2)CC1
InChIInChI=1S/C22H30N2O5.C14H26N2O3/c1-21(2)28-18-13-17(27-19(18)29-21)14-24-11-9-22(3,10-12-24)23-20(25)26-15-16-7-5-4-6-8-16;1-13(2)18-11-8-10(17-12(11)19-13)9-16-6-4-14(3,15)5-7-16/h4-8,13,18-19H,9-12,14-15H2,1-3H3,(H,23,25);10-12H,4-9,15H2,1-3H3/t18-,19-;10-,11-,12-/m11/s1
InChIKeyBCSNFVMAJSTUHK-OQRTWTGWSA-N
MW672.86 g/mol
LogP4.23
Rot. Bonds7

About 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate

1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 157308072) has the molecular formula C36H56N4O8 and a molecular weight of 672.86 g/mol. Its IUPAC name is 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Name1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
PubChem CID157308072
Molecular FormulaC36H56N4O8
Molecular Weight672.86 g/mol
Exact Mass672.41
IUPAC Name1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(N)CCN(C[C@H]2C[C@H]3OC(C)(C)O[C@H]3O2)CC1.CC1(NC(=O)OCc2ccccc2)CCN(CC2=C[C@H]3OC(C)(C)O[C@H]3O2)CC1
InChIInChI=1S/C22H30N2O5.C14H26N2O3/c1-21(2)28-18-13-17(27-19(18)29-21)14-24-11-9-22(3,10-12-24)23-20(25)26-15-16-7-5-4-6-8-16;1-13(2)18-11-8-10(17-12(11)19-13)9-16-6-4-14(3,15)5-7-16/h4-8,13,18-19H,9-12,14-15H2,1-3H3,(H,23,25);10-12H,4-9,15H2,1-3H3/t18-,19-;10-,11-,12-/m11/s1
InChIKeyBCSNFVMAJSTUHK-OQRTWTGWSA-N
XLogP4.23
TPSA126.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 161042572
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102296619
1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69305582

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate (CID 157308072) is 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate is CC1(N)CCN(C[C@H]2C[C@H]3OC(C)(C)O[C@H]3O2)CC1.CC1(NC(=O)OCc2ccccc2)CCN(CC2=C[C@H]3OC(C)(C)O[C@H]3O2)CC1.
What is the InChIKey of 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is BCSNFVMAJSTUHK-OQRTWTGWSA-N. The full InChI is InChI=1S/C22H30N2O5.C14H26N2O3/c1-21(2)28-18-13-17(27-19(18)29-21)14-24-11-9-22(3,10-12-24)23-20(25)26-15-16-7-5-4-6-8-16;1-13(2)18-11-8-10(17-12(11)19-13)9-16-6-4-14(3,15)5-7-16/h4-8,13,18-19H,9-12,14-15H2,1-3H3,(H,23,25);10-12H,4-9,15H2,1-3H3/t18-,19-;10-,11-,12-/m11/s1.
What are the key properties of 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 672.86 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 157308072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).