tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile

C22H28N4O5 — CID 142948949

IUPACtert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
SMILESC#N.CC(C)(C)OC(=O)NC(CC(=O)N1CCCC1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27N3O5.CHN/c1-21(2,3)29-20(28)22-14(12-17(25)23-10-6-7-11-23)13-24-18(26)15-8-4-5-9-16(15)19(24)27;1-2/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,22,28);1H
InChIKeyAXTOHGMFJNUOSL-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile (PubChem CID 142948949) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
PubChem CID142948949
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
SMILESC#N.CC(C)(C)OC(=O)NC(CC(=O)N1CCCC1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27N3O5.CHN/c1-21(2,3)29-20(28)22-14(12-17(25)23-10-6-7-11-23)13-24-18(26)15-8-4-5-9-16(15)19(24)27;1-2/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,22,28);1H
InChIKeyAXTOHGMFJNUOSL-UHFFFAOYSA-N
XLogP2.33
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
CID 66786533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile?
The IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile (CID 142948949) is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile.
What is the SMILES notation for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile?
The canonical SMILES for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile is C#N.CC(C)(C)OC(=O)NC(CC(=O)N1CCCC1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile?
The InChIKey is AXTOHGMFJNUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.CHN/c1-21(2,3)29-20(28)22-14(12-17(25)23-10-6-7-11-23)13-24-18(26)15-8-4-5-9-16(15)19(24)27;1-2/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,22,28);1H.
What are the key properties of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile?
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile has a molecular weight of 428.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile is sourced from PubChem (CID 142948949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).