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

C18H23N3O6 — CID 170234733

IUPACtert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)NC(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-16(24)19-9-11(20-17(25)26-4)10-21-14(22)12-7-5-6-8-13(12)15(21)23/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyDFPHVBFHBSIICS-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.53
Rot. Bonds5

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

tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate (PubChem CID 170234733) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
PubChem CID170234733
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)NC(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-16(24)19-9-11(20-17(25)26-4)10-21-14(22)12-7-5-6-8-13(12)15(21)23/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyDFPHVBFHBSIICS-UHFFFAOYSA-N
XLogP1.53
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
CID 142948949
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate (CID 170234733) is tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate is COC(=O)NC(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate?
The InChIKey is DFPHVBFHBSIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-18(2,3)27-16(24)19-9-11(20-17(25)26-4)10-21-14(22)12-7-5-6-8-13(12)15(21)23/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25).
What are the key properties of tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate?
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate has a molecular weight of 377.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 170234733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).