methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate

C19H21N3O7 — CID 108731339

IUPACmethyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C19H21N3O7/c1-29-19(26)12-4-2-8-20(11-12)16(23)5-3-9-21-17(24)14-7-6-13(22(27)28)10-15(14)18(21)25/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyUZXORMDESKWSJN-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.38
Rot. Bonds6

About methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate

methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate (PubChem CID 108731339) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
PubChem CID108731339
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C19H21N3O7/c1-29-19(26)12-4-2-8-20(11-12)16(23)5-3-9-21-17(24)14-7-6-13(22(27)28)10-15(14)18(21)25/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyUZXORMDESKWSJN-UHFFFAOYSA-N
XLogP1.38
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
[3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927451
ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate
CID 108890094
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate (CID 108731339) is methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1.
What is the InChIKey of methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate?
The InChIKey is UZXORMDESKWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-29-19(26)12-4-2-8-20(11-12)16(23)5-3-9-21-17(24)14-7-6-13(22(27)28)10-15(14)18(21)25/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate?
methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108731339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).