[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate

C14H21N3O5 — CID 175533956

IUPAC[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O5/c1-14(2,3)9(8-22-13(15)21)16-10(18)6-7-17-11(19)4-5-12(17)20/h4-5,9H,6-8H2,1-3H3,(H2,15,21)(H,16,18)
InChIKeyUCUPLUBSLSCGHF-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.07
Rot. Bonds6

About [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate

[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate (PubChem CID 175533956) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate
PubChem CID175533956
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O5/c1-14(2,3)9(8-22-13(15)21)16-10(18)6-7-17-11(19)4-5-12(17)20/h4-5,9H,6-8H2,1-3H3,(H2,15,21)(H,16,18)
InChIKeyUCUPLUBSLSCGHF-UHFFFAOYSA-N
XLogP-0.07
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

t-Butyl(2-acrylamidoethyl) carbamate
CID 146026349
2-(2,5-dioxopyrrol-1-yl)ethyl N-propan-2-ylcarbamate
CID 53658592
2-(2,5-dioxopyrrol-1-yl)ethyl N-(2-methylpropyl)carbamate
CID 68231538
N-(2,4-dimethoxy-3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 144514994
N-[2-(3,3-dimethylbutoxy)-2-methylpropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 147080775
N-[2-(3,3-dimethylbutoxy)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 153546987
N-[2-(aminomethoxy)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
CID 160891279
N-[2-(aminomethoxy)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
CID 161269407
4-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutanamide
CID 167022219
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propanamide
CID 170538624
3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-methylbutoxy)ethyl]propanamide
CID 170538626
2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethyl carbamate
CID 175403340

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate (CID 175533956) is [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate is CC(C)(C)C(COC(N)=O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate?
The InChIKey is UCUPLUBSLSCGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-14(2,3)9(8-22-13(15)21)16-10(18)6-7-17-11(19)4-5-12(17)20/h4-5,9H,6-8H2,1-3H3,(H2,15,21)(H,16,18).
What are the key properties of [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate?
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate has a molecular weight of 311.34 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).