prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate

C22H27N3O5 — CID 108564492

IUPACprop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C22H27N3O5/c1-4-11-30-22(29)23-16-7-9-24(10-8-16)19(26)15-5-6-17-18(12-15)21(28)25(20(17)27)13-14(2)3/h4-6,12,14,16H,1,7-11,13H2,2-3H3,(H,23,29)
InChIKeyMHFZYASUOMHMFP-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.46
Rot. Bonds6

About prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate

prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate (PubChem CID 108564492) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate
PubChem CID108564492
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameprop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C22H27N3O5/c1-4-11-30-22(29)23-16-7-9-24(10-8-16)19(26)15-5-6-17-18(12-15)21(28)25(20(17)27)13-14(2)3/h4-6,12,14,16H,1,7-11,13H2,2-3H3,(H,23,29)
InChIKeyMHFZYASUOMHMFP-UHFFFAOYSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]carbamate
CID 108564579
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]oxolane-2-carboxamide
CID 108555243
2-methyl-N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]benzamide
CID 108557655
N-(1-acetylpiperidin-4-yl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108560251
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
prop-2-enyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate
CID 108564007
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-3-methylbutanamide
CID 108549524
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate (CID 108564492) is prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate is C=CCOC(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1.
What is the InChIKey of prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is MHFZYASUOMHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-11-30-22(29)23-16-7-9-24(10-8-16)19(26)15-5-6-17-18(12-15)21(28)25(20(17)27)13-14(2)3/h4-6,12,14,16H,1,7-11,13H2,2-3H3,(H,23,29).
What are the key properties of prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate?
prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108564492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).