tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate

C22H33N3O6 — CID 124840458

IUPACtert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)23(4)10-13-6-5-9-24(11-13)16(26)12-25-19(27)17-14-7-8-15(30-14)18(17)20(25)28/h13-15,17-18H,5-12H2,1-4H3/t13-,14+,15+,17+,18+/m0/s1
InChIKeyCQDACPNKCUZPBG-DBXHJTGRSA-N
MW435.52 g/mol
LogP1.25
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 124840458) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID124840458
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)23(4)10-13-6-5-9-24(11-13)16(26)12-25-19(27)17-14-7-8-15(30-14)18(17)20(25)28/h13-15,17-18H,5-12H2,1-4H3/t13-,14+,15+,17+,18+/m0/s1
InChIKeyCQDACPNKCUZPBG-DBXHJTGRSA-N
XLogP1.25
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52754533
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587549
tert-butyl N-methyl-N-[[(3S)-1-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]piperidin-3-yl]methyl]carbamate
CID 95285798
tert-butyl N-[[1-(5-ethylfuran-2-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796215
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56520190
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796330
tert-butyl N-methyl-N-[[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl]carbamate
CID 94831472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 124840458) is tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CQDACPNKCUZPBG-DBXHJTGRSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)23(4)10-13-6-5-9-24(11-13)16(26)12-25-19(27)17-14-7-8-15(30-14)18(17)20(25)28/h13-15,17-18H,5-12H2,1-4H3/t13-,14+,15+,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 435.52 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 124840458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).