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

C14H22N6O3 — CID 56753199

IUPACprop-2-enyl N-methyl-N-[[1-[(3R,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+/m1/s1
InChIKeyMMPMZVKZWQPOKJ-NEPJUHHUSA-N
MW322.37 g/mol
LogP-0.32
Rot. Bonds6

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

prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate (PubChem CID 56753199) 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-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
PubChem CID56753199
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Nameprop-2-enyl N-methyl-N-[[1-[(3R,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+/m1/s1
InChIKeyMMPMZVKZWQPOKJ-NEPJUHHUSA-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'}

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Related Compounds

(4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethyl-L-prolinamide
CID 56715148
(4S)-N-ethyl-4-(4-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide hydrochloride
CID 56745334
(4S)-4-(4-{[[(allyloxy)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide hydrochloride
CID 56747698
(4S)-4-(4-{[(ethoxycarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N,N-diethyl-L-prolinamide hydrochloride
CID 56752766
Methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride
CID 120955118
Methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate
CID 120955119
(2S,4S)-4-[4-(diethylaminomethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
CID 56701962
N-butyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide
CID 59498656
tert-butyl (2S)-2-[(1-butyltriazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 132072943
(2S,4R)-1-[2-[4-[[[(2S)-1-(2-azidoacetyl)pyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetyl]-4-(prop-2-enoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 141687136
Prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
CID 167490837
(4R)-4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N,N-diethyl-L-prolinamide
CID 56710442

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The IUPAC name of prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate (CID 56753199) is prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for prop-2-enyl N-methyl-N-[[1-[(3R,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-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The InChIKey is MMPMZVKZWQPOKJ-NEPJUHHUSA-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+/m1/s1.
What are the key properties of prop-2-enyl N-methyl-N-[[1-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
prop-2-enyl N-methyl-N-[[1-[(3R,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-[(3R,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 56753199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).