tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C21H31N3O7 — CID 102521405

IUPACtert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C21H31N3O7/c1-20(2,3)30-18(27)22-9-11(10-23-19(28)31-21(4,5)6)24-16(25)14-12-7-8-13(29-12)15(14)17(24)26/h7-8,11-15H,9-10H2,1-6H3,(H,22,27)(H,23,28)/t12-,13-,14-,15+/m1/s1
InChIKeyFFPJVBDZLZXEHL-TUVASFSCSA-N
MW437.49 g/mol
LogP1.34
Rot. Bonds5

About tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 102521405) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID102521405
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C21H31N3O7/c1-20(2,3)30-18(27)22-9-11(10-23-19(28)31-21(4,5)6)24-16(25)14-12-7-8-13(29-12)15(14)17(24)26/h7-8,11-15H,9-10H2,1-6H3,(H,22,27)(H,23,28)/t12-,13-,14-,15+/m1/s1
InChIKeyFFPJVBDZLZXEHL-TUVASFSCSA-N
XLogP1.34
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
CID 166518407
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
CID 126719156
tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
CID 172551409
tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate
CID 167233354
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[3-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]carbamate
CID 102730540
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]carbamate
CID 116861139
tert-butyl N-[2-[1-(5-methylfuran-2-yl)ethylamino]propyl]carbamate
CID 103388158
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 102521405) is tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is FFPJVBDZLZXEHL-TUVASFSCSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-20(2,3)30-18(27)22-9-11(10-23-19(28)31-21(4,5)6)24-16(25)14-12-7-8-13(29-12)15(14)17(24)26/h7-8,11-15H,9-10H2,1-6H3,(H,22,27)(H,23,28)/t12-,13-,14-,15+/m1/s1.
What are the key properties of tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 437.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 102521405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).