tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate

C18H24N2O5 — CID 90136000

IUPACtert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
SMILESCCOCC(CNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O5/c1-5-24-11-12(10-19-17(23)25-18(2,3)4)20-15(21)13-8-6-7-9-14(13)16(20)22/h6-9,12H,5,10-11H2,1-4H3,(H,19,23)
InChIKeyBDQVSLRAJKWOEQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate (PubChem CID 90136000) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
PubChem CID90136000
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
SMILESCCOCC(CNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O5/c1-5-24-11-12(10-19-17(23)25-18(2,3)4)20-15(21)13-8-6-7-9-14(13)16(20)22/h6-9,12H,5,10-11H2,1-4H3,(H,19,23)
InChIKeyBDQVSLRAJKWOEQ-UHFFFAOYSA-N
XLogP2.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 18442328
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
tert-butyl N-[2-(1-ethoxypropan-2-ylamino)-1-phenylethyl]carbamate
CID 103786410
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate (CID 90136000) is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate is CCOCC(CNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate?
The InChIKey is BDQVSLRAJKWOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-5-24-11-12(10-19-17(23)25-18(2,3)4)20-15(21)13-8-6-7-9-14(13)16(20)22/h6-9,12H,5,10-11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate?
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate is sourced from PubChem (CID 90136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).