prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate

C14H22N6O3 — CID 56747698

IUPACprop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
SMILESC=CCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)NC)C2)nn1
InChIInChI=1S/C14H22N6O3/c1-4-5-23-14(22)19(3)8-10-9-20(18-17-10)11-6-12(16-7-11)13(21)15-2/h4,9,11-12,16H,1,5-8H2,2-3H3,(H,15,21)/t11-,12-/m0/s1
InChIKeyMMPMZVKZWQPOKJ-RYUDHWBXSA-N
MW322.37 g/mol
LogP-0.32
Rot. Bonds6

About prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate

prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate (PubChem CID 56747698) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
PubChem CID56747698
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Nameprop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
SMILESC=CCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)NC)C2)nn1
InChIInChI=1S/C14H22N6O3/c1-4-5-23-14(22)19(3)8-10-9-20(18-17-10)11-6-12(16-7-11)13(21)15-2/h4,9,11-12,16H,1,5-8H2,2-3H3,(H,15,21)/t11-,12-/m0/s1
InChIKeyMMPMZVKZWQPOKJ-RYUDHWBXSA-N
XLogP-0.32
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The IUPAC name of prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate (CID 56747698) is prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate is C=CCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)NC)C2)nn1.
What is the InChIKey of prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The InChIKey is MMPMZVKZWQPOKJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-4-5-23-14(22)19(3)8-10-9-20(18-17-10)11-6-12(16-7-11)13(21)15-2/h4,9,11-12,16H,1,5-8H2,2-3H3,(H,15,21)/t11-,12-/m0/s1.
What are the key properties of prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate has a molecular weight of 322.37 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-methyl-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 56747698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).