tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

C16H21N3O5 — CID 92542330

IUPACtert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCOc1ccc(N2C(=O)C[C@@H](NNC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-15(22)18-17-12-9-13(20)19(14(12)21)10-5-7-11(23-4)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,22)/t12-/m1/s1
InChIKeyIMLJRRUGGRNMSL-GFCCVEGCSA-N
MW335.36 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (PubChem CID 92542330) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
PubChem CID92542330
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCOc1ccc(N2C(=O)C[C@@H](NNC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-15(22)18-17-12-9-13(20)19(14(12)21)10-5-7-11(23-4)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,22)/t12-/m1/s1
InChIKeyIMLJRRUGGRNMSL-GFCCVEGCSA-N
XLogP1.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 686395
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetohydrazide
CID 4077280
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 45154684
1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione
CID 3799496
N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 40619107
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
N'-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methoxyphenoxy)acetohydrazide
CID 1120071
(2R)-2-(3-bromophenoxy)-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanehydrazide
CID 2463000
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (CID 92542330) is tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is COc1ccc(N2C(=O)C[C@@H](NNC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The InChIKey is IMLJRRUGGRNMSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2,3)24-15(22)18-17-12-9-13(20)19(14(12)21)10-5-7-11(23-4)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,22)/t12-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate has a molecular weight of 335.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 92542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).