[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate

C12H20N2O4 — CID 136548040

IUPAC[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCCOC=CC(=O)N1CCC(OC(=O)N(C)C)C1
InChIInChI=1S/C12H20N2O4/c1-4-17-8-6-11(15)14-7-5-10(9-14)18-12(16)13(2)3/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyYUIKDBNAVLHJOK-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.84
Rot. Bonds4

About [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate

[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate (PubChem CID 136548040) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
PubChem CID136548040
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCCOC=CC(=O)N1CCC(OC(=O)N(C)C)C1
InChIInChI=1S/C12H20N2O4/c1-4-17-8-6-11(15)14-7-5-10(9-14)18-12(16)13(2)3/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyYUIKDBNAVLHJOK-UHFFFAOYSA-N
XLogP0.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(dimethylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 135304476
cyclopropyl N,N-dimethylcarbamate
CID 91507793
(1-ethylpiperidin-3-yl) N,N-dimethylcarbamate
CID 45091641
[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
CID 164631279
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
[1-[(2-ethyl-3,3-difluorobutyl)carbamoyl]piperidin-4-yl] N,N-dimethylcarbamate
CID 167812090
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
2-[(3S)-1-acetylpyrrolidin-3-yl]oxyacetic acid
CID 66563754
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
2-[1-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63875757
ethyl 4-[[2-(dimethylamino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 28586131

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate (CID 136548040) is [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate is CCOC=CC(=O)N1CCC(OC(=O)N(C)C)C1.
What is the InChIKey of [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The InChIKey is YUIKDBNAVLHJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-17-8-6-11(15)14-7-5-10(9-14)18-12(16)13(2)3/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
[1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate has a molecular weight of 256.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyprop-2-enoyl)pyrrolidin-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 136548040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).